2-bromo-4-methylbenzoic acid

• ChemBase ID: 6963
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1cc(c(cc1C)Br)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylbenzoic acid
• IUPAC Traditional name: 2-bromo-4-methylbenzoic acid
• Synonyms: 3-Bromo-4-carboxytoluene; 2-Bromo-4-methylbenzoic acid; 2-Bromo-4-methylbenzoic acid; 2-溴-4-甲基苯甲酸

Database IDs

• CAS Number: 7697-27-0
• MDL Number: MFCD00045797
• PubChem SID: 160970270; 24879850
• PubChem CID: 226292

CALCULATED PROPERTIES

• Acid pKa: 3.4478393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.871242
• LogD (pH = 7.4): -0.47731486
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.329111 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 147°C; 143-145°C; 143-147 °C(lit.); 143-147°C
• Hydrophobicity(logP): 2.695

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: Br(CH3)C6H3COOH

DETAILS

Sigma Aldrich - 560170

Packaging
1, 5 g in glass bottle