3-(2-bromophenyl)propanoic acid

• ChemBase ID: 8922
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(CCc1ccccc1Br)O
• Canonical SMILES: OC(=O)CCc1ccccc1Br
• InChI: InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: AOACQJFIGWNQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)propanoic acid
• IUPAC Traditional name: 3-(2-bromophenyl)propanoic acid
• Synonyms: 3-(2-Bromophenyl)propionic acid; 3-(2-Bromophenyl)propanoic acid; 3-(2-Bromophenyl)propionic acid; 3-(2-溴苯基)丙酸

Database IDs

• CAS Number: 15115-58-9
• MDL Number: MFCD01310791
• PubChem SID: 24883301; 160972229
• PubChem CID: 316010

CALCULATED PROPERTIES

• Acid pKa: 3.413179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.749349
• LogD (pH = 7.4): -0.5752313
• Log P: 2.8243153
• Molar Refractivity: 49.5894 cm^3
• Polarizability: 19.225086 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C; 95 - 97°C; 96-98°C; 98-102 °C(lit.)
• Hydrophobicity(logP): 2.766

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H9BrO2

DETAILS

Sigma Aldrich - 643912

Packaging
5, 25 g in glass bottle