5-chloro-2-methylbenzoic acid

• ChemBase ID: 7218
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1c(ccc(c1)Cl)C)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: CSAPESWNZDOAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylbenzoic acid
• IUPAC Traditional name: 5-chloro-2-methylbenzoic acid
• Synonyms: 5-Chloro-2-methylbenzoic acid 98%; 5-Chloro-2-methylbenzoic acid; 3-CHLORO-6-METHYLBENZOIC ACID; 5-Chloro-2-methylbenzoic acid; 5-Chloro-2-Methyl benzoic acid; 5-氯-2-甲基苯甲酸

Database IDs

• CAS Number: 7499-06-1
• MDL Number: MFCD00045842
• PubChem SID: 160970525
• PubChem CID: 82009

CALCULATED PROPERTIES

• Acid pKa: 3.7695968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0167302
• LogD (pH = 7.4): -0.52778655
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.32476 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C; 168-173 °C; 168-173°C; 169.8-170.9°C
• Hydrophobicity(logP): 2.895

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37/39; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7ClO2

DETAILS

Sigma Aldrich - 694819

Packaging
5 g in glass bottle