ChemSpider 2D Image | CU6450000 | C7H6O2

CU6450000

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID21105795

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

100-83-4 [RN]
202-892-9 [EINECS]
3-Hydroxybenzaldehyd [German] [ACD/IUPAC Name]
3-Hydroxybenzaldehyde [ACD/IUPAC Name]
3-Hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
507099 [Beilstein]
Benzaldehyde, 3-hydroxy- [ACD/Index Name]
CU6450000
(E)-methyl 3-(1H-pyrrol-2-yl)acrylate
m-formylphenol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8Z2819J40E [DBID]
MFCD00003368 [DBID]
AI3-12120 [DBID]
BRN 0507099 [DBID]
c0055 [DBID]
C03067 [DBID]
CCRIS 4693 [DBID]
CHEBI:16207 [DBID]
H19808_ALDRICH [DBID]
NSC 3504 [DBID]
More...
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      104 °C TCI H0197
      100-103 °C (Literature) Indofine [026095]
      102-105 °C Alfa Aesar
      100-103 °C Merck Millipore 1569, 804535
      105 °C Jean-Claude Bradley Open Melting Point Dataset 13575
      108 °C Jean-Claude Bradley Open Melting Point Dataset 26718
      104 °C Jean-Claude Bradley Open Melting Point Dataset 4007
      102-105 °C Alfa Aesar A13541
      100-103 °C SynQuest 77796,
      103-105 °C Oakwood 044196
      102-104 °C LabNetwork LN00007637
      100-103 °C (Literature) Indofine [026095] , [026095]
      100-103 °C SynQuest 77796, 2615-1-07
      100-103 °C Parchem – fine & specialty chemicals 29778
      100-103 °C Chemenu CM102459
      100-103 °C Sigma-Aldrich SIAL-54580

    • Experimental Boiling Point:

      191 deg C / 50 mm (308.3169 °C / 760 mmHg) Alfa Aesar
      191 °C / 50 mm (308.3169 °C / 760 mmHg) Alfa Aesar A13541
      191 °C / 50 mmHg (308.3169 °C / 760 mmHg) SynQuest 77796,
      191 °C / 50 mm (308.3169 °C / 760 mmHg) Oakwood 044196
      191 °C / 50 mm (308.3169 °C / 760 mmHg) LabNetwork LN00007637
      191 °C / 50 mmHg (308.3169 °C / 760 mmHg) SynQuest 77796, 2615-1-07
      191 °C Parchem – fine & specialty chemicals 29778
      240.9 °C Chemenu CM102459
      191 °C / 50 mmHg (308.3169 °C / 760 mmHg) Sigma-Aldrich SIAL-54580

    • Experimental LogP:

      0.349 LabNetwork LN00007637
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-30625]

    • Safety:

      20/21/22 Novochemy [NC-30625]
      20/21/36/37/39 Novochemy [NC-30625]
      26-37 Alfa Aesar A13541
      26-37-60 Alfa Aesar A13541
      36/37/38 Alfa Aesar A13541
      GHS07 Biosynth H-3750
      GHS07; GHS09 Novochemy [NC-30625]
      H315; H319; H335 Biosynth H-3750
      H315-H319-H335 Alfa Aesar A13541
      H332; H403 Novochemy [NC-30625]
      IRRITANT Matrix Scientific 090736
      Irritant/Air Sensitive/Store under Argon SynQuest 2615-1-07, 77796
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth H-3750
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13541
      P332+P313; P305+P351+P338 Novochemy [NC-30625]
      R52/53 Novochemy [NC-30625]
      Warning Alfa Aesar A13541
      Warning Biosynth H-3750
      Warning Novochemy [NC-30625]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13541
      Xi Abblis Chemicals AB1002514

    • Chemical Class:

      A hydroxybenzaldehyde carrying a hydroxy substituent at position 3. ChEBI CHEBI:16207, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16207
  • Gas Chromatography

    • Retention Index (Kovats):

      1203 (estimated with error: 89) NIST Spectra mainlib_229906, replib_2273, replib_156134
      1262.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 100834; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1267 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 100834; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 240.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 98.6±12.4 °C
Index of Refraction: 1.618
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.80
ACD/KOC (pH 5.5): 137.23
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.70
ACD/KOC (pH 7.4): 135.30
Polar Surface Area: 37 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 99.5±3.0 cm3

Click to predict properties on the Chemicalize site


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