2-(4-bromophenyl)acetic acid

• ChemBase ID: 16380
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1c(ccc(c1)CC(=O)O)Br
• Canonical SMILES: OC(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: QOWSWEBLNVACCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)acetic acid
• IUPAC Traditional name: C8H7BrO2
• Synonyms: 4-Bromobenzeneacetic Acid; (p-Bromophenyl)acetic acid; 2-(4-Bromophenyl)acetic acid; NSC 14358; 4-Bromophenylacetic acid 99%; 4-Bromophenylacetic acid; 2-(4-bromophenyl)acetic acid; 4-Bromophenylacetic acid; 4-溴苯乙酸

Database IDs

• CAS Number: 1878-68-8
• EC Number: 217-523-7
• MDL Number: MFCD00004342
• Beilstein Number: 972146
• PubChem SID: 24848363; 160979687
• PubChem CID: 74654

CALCULATED PROPERTIES

• Acid pKa: 3.202434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.104740515
• LogD (pH = 7.4): -1.0652671
• Log P: 2.3797467
• Molar Refractivity: 44.9884 cm^3
• Polarizability: 17.418121 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 114-116°C; 114-117 °C(lit.); 114-119°C; 115-119°C; 117-119°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• RTECS: AF6325000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: BrC6H4CH2CO2H

DETAILS

Sigma Aldrich - 138673

Packaging
25, 100 g in poly bottle