4-bromo-3-methylbenzoic acid

• ChemBase ID: 6968
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(c1cc(c(cc1)Br)C)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: KWVXDZLVCISXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7697-28-1
• EC Number: 231-713-7
• MDL Number: MFCD00039526
• Beilstein Number: 2356649
• PubChem SID: 160970275; 24877917
• PubChem CID: 82131

CALCULATED PROPERTIES

• Acid pKa: 4.0465612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4481694
• LogD (pH = 7.4): -0.2187547
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.327353 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210°C; 212-216 °C(lit.); 215-218°C; 216-219°C
• Hydrophobicity(logP): 3.345

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:34
• Safety Statements: 26-36; 26-37; S:26-27/28-36/37/39-46-64
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(CH3)CO2H

DETAILS

MP Biomedicals - 05205784

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 532819

Packaging
5, 25 g in glass bottle