2-bromo-6-methylbenzoic acid

• ChemBase ID: 6966
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1c(c(c(cc1)Br)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)cccc1Br
• InChI: InChI=1S/C8H7BrO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: ICXBPDJQFPIBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methylbenzoic acid
• IUPAC Traditional name: 2-bromo-6-methylbenzoic acid
• Synonyms: 2-Bromo-6-methylbenzoic acid; 6-Bromo-o-toluic acid; 2-Bromo-6-methylbenzoic acid; 2-Bromo-6-methyl-benzoic acid; 2-溴-6-甲基苯甲酸

Database IDs

• CAS Number: 90259-31-7
• MDL Number: MFCD01310788
• Beilstein Number: 2614094
• PubChem SID: 160970273; 24884757
• PubChem CID: 2735589

CALCULATED PROPERTIES

• Acid pKa: 3.1410384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.580525
• LogD (pH = 7.4): -0.5422482
• Log P: 2.9130027
• Molar Refractivity: 45.9782 cm^3
• Polarizability: 17.330055 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111°C; 107-112°C; 108-112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive
• 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: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: H3CC6H3(Br)CO2H

DETAILS

Sigma Aldrich - 665673

Packaging
1 g in glass bottle
250 mg in glass bottle