2-chloro-5-(methylsulfanyl)benzoic acid

• ChemBase ID: 77704
• Molecular Formular: C8H7ClO2S
• Molecular Mass: 202.65798
• Monoisotopic Mass: 201.98552814
• SMILES: O=C(c1c(ccc(c1)SC)Cl)O
• Canonical SMILES: CSc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C8H7ClO2S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: HJDZJDJRUVAYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(methylsulfanyl)benzoic acid
• Synonyms: 2-Chloro-5-(methylthio)benzoic acid, tech; 2-Chloro-5-(methylthio)benzoic acid; 2-chloro-5-(methylsulfanyl)benzoic acid; 2-氯-5-(甲硫基)苯甲酸

Database IDs

• CAS Number: 51546-12-4
• MDL Number: MFCD00009721
• PubChem SID: 24854515; 162042575
• PubChem CID: 608814

CALCULATED PROPERTIES

• Acid pKa: 2.9409478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3470083
• LogD (pH = 7.4): -0.61810493
• Log P: 2.8630905
• Molar Refractivity: 50.8779 cm^3
• Polarizability: 19.465855 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137°C; 136-137 °C(lit.); 136-137°C
• Hydrophobicity(logP): 2.725

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Grade: technical grade
• Linear Formula: ClC6H3(SCH3)CO2H

DETAILS

Sigma Aldrich - 245380

Packaging
10, 50 g in glass bottle