2-bromo-6-chlorobenzoic acid

• ChemBase ID: 23893
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: c1ccc(c(c1Cl)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c(Cl)cccc1Br
• InChI: InChI=1S/C7H4BrClO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
• InChIKey: URGXUQODOUMRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chlorobenzoic acid
• IUPAC Traditional name: 2-bromo-6-chlorobenzoic acid
• Synonyms: 2-Bromo-6-chlorobenzoic acid; 2-Bromo-6-chlorobenzoic acid; 2-溴-6-氯苯甲酸

Database IDs

• CAS Number: 93224-85-2
• MDL Number: MFCD00672929
• PubChem SID: 160987200
• PubChem CID: 33125

CALCULATED PROPERTIES

• Acid pKa: 2.2382517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07087882
• LogD (pH = 7.4): -0.5158333
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.613756 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 148-150°C; 148-152 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H4BrClO2

DETAILS

Sigma Aldrich - 707368

Packaging
1, 5 g in glass bottle