2-(2-bromophenyl)acetic acid

• ChemBase ID: 16379
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1cccc(c1Br)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccccc1Br
• InChI: InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: DWXSYDKEWORWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)acetic acid
• IUPAC Traditional name: (2-bromophenyl)acetic acid
• Synonyms: 2-Bromophenylacetic acid; 2-(2-bromophenyl)acetic acid; o-BROMOPHENYLACETIC ACID; 2-Bromophenylacetic acid; 2-溴苯乙酸; 2-溴苯基乙酸

Database IDs

• CAS Number: 18698-97-0
• EC Number: 242-509-2
• MDL Number: MFCD00004314
• Beilstein Number: 2250655
• PubChem SID: 160979686; 24850879; 24855452
• PubChem CID: 87754

CALCULATED PROPERTIES

• Acid pKa: 3.1436336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04968914
• LogD (pH = 7.4): -1.0750955
• Log P: 2.3797467
• Molar Refractivity: 44.9884 cm^3
• Polarizability: 17.418839 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106 °C(lit.); 104-106°C; 105 - 107°C; 105-106°C; 105-108 °C; 106-110°C
• Hydrophobicity(logP): 2.277

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: BrC6H4CH2CO2H

DETAILS

MP Biomedicals - 05213814

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 260061

Packaging
25 g in poly bottle
5 g in glass bottle