5-bromo-2-methylbenzoic acid

• ChemBase ID: 29757
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(c1c(ccc(c1)Br)C)O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: SEENCYZQHCUTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylbenzoic acid
• IUPAC Traditional name: 5-bromo-2-methylbenzoic acid
• Synonyms: 5-Bromo-2-methylbenzoic acid; 5-Bromo-2-methylbenzoic acid

Database IDs

• CAS Number: 79669-49-1
• MDL Number: MFCD00267350
• PubChem SID: 160993064
• PubChem CID: 346004

CALCULATED PROPERTIES

• Acid pKa: 3.8106165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2210603
• LogD (pH = 7.4): -0.34447217
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.327198 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C; 167-171°C; 167-171°C°C
• Hydrophobicity(logP): 3.045

Safety Information

• Storage Warning: IRRITANT; Toxic/Store under Argon
• European Hazard Symbols: X; 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; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 694797

Packaging
1, 5 g in glass bottle