ChemSpider 2D Image | 2-[(3-Methyl-2-buten-1-yl)sulfanyl]benzoic acid | C12H14O2S

2-[(3-Methyl-2-buten-1-yl)sulfanyl]benzoic acid

  • Molecular FormulaC12H14O2S
  • Average mass222.303 Da
  • Monoisotopic mass222.071457 Da
  • ChemSpider ID24254254

More details:

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

2-[(3-Methyl-2-buten-1-yl)sulfanyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(3-Methyl-2-buten-1-yl)sulfanyl]benzoic acid [ACD/IUPAC Name]
Acide 2-[(3-méthyl-2-butén-1-yl)sulfanyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3-methyl-2-buten-1-yl)thio]- [ACD/Index Name]
1019351-72-4 [RN]
2-((3-methylbut-2-en-1-yl)thio) benzoic acid
2-[(3-methylbut-2-en-1-yl)sulfanyl]benzoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4464423/
MFCD11127705

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 341.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 160.3±25.9 °C
Index of Refraction: 1.587
Molar Refractivity: 63.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 7.65
ACD/KOC (pH 5.5): 42.23
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.05
Polar Surface Area: 63 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 190.1±5.0 cm3

Click to predict properties on the Chemicalize site


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