2-bromo-5-methylbenzoic acid

• ChemBase ID: 6965
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1(cc(c(cc1)Br)C(=O)O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: ZXMISUUIYPFORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylbenzoic acid
• IUPAC Traditional name: 2-bromo-5-methylbenzoic acid
• Synonyms: 4-Bromo-3-carboxytoluene; 6-Bromo-m-toluic acid; 2-Bromo-5-methylbenzoic acid; 2-Bromo-5-methylbenzoic acid; 2-溴-5-甲基苯甲酸

Database IDs

• CAS Number: 6967-82-4
• MDL Number: MFCD00079722
• PubChem SID: 160970272
• PubChem CID: 228080

CALCULATED PROPERTIES

• Acid pKa: 3.253903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6864952
• LogD (pH = 7.4): -0.52246094
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.328978 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C; 136-140°C; 139 - 141°C; 139-141°C
• Hydrophobicity(logP): 2.695

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7BrO2

DETAILS

Sigma Aldrich - 716413

Packaging
1 g in glass bottle