2-bromo-5-chlorobenzoic acid

• ChemBase ID: 6824
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: OC(=O)c1c(Br)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H4BrClO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: RBCPJQQJBAQSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chlorobenzoic acid
• IUPAC Traditional name: 2-bromo-5-chlorobenzoic acid
• Synonyms: 2-Bromo-5-chlorobenzoic acid; 2-Bromo-5-chlorobenzoic acid; 6-BROMO-3-CHLOROBENZOIC ACID; 2-溴-5-氯苯甲酸

Database IDs

• CAS Number: 21739-93-5; 936-08-3
• EC Number: 244-559-0
• MDL Number: MFCD00013982
• Beilstein Number: 2442261
• PubChem SID: 160970131; 24884673
• PubChem CID: 89027

CALCULATED PROPERTIES

• Acid pKa: 3.0707102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60590565
• LogD (pH = 7.4): -0.46194556
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.59579 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C; 152-156°C; 153-157 °C
• Hydrophobicity(logP): 2.943

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; 22-50/53
• Safety Statements: 26-36/37; 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H301-H400
• GHS Precautionary statements: P273-P301 + P310; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 96%; 97%; 98%; 98+%
• Linear Formula: BrC6H3(Cl)CO2H

DETAILS

MP Biomedicals - 05214366

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 664022

Packaging
5, 25 g in glass bottle