3-(3-bromophenyl)propanoic acid

• ChemBase ID: 8923
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(CCc1cccc(c1)Br)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
• InChIKey: DWKWMFSWLCIMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42287-90-1
• EC Number: 000-000-0
• MDL Number: MFCD01310792
• Beilstein Number: 2362753
• PubChem SID: 160972230; 24885619
• PubChem CID: 2063862

CALCULATED PROPERTIES

• Acid pKa: 3.4379478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7730715
• LogD (pH = 7.4): -0.5686913
• Log P: 2.8243153
• Molar Refractivity: 49.5894 cm^3
• Polarizability: 19.224417 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C; 63-65°C; 72-76 °C; 73-75°C
• Hydrophobicity(logP): 2.766

Safety Information

• Storage Warning: IRRITANT
• 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; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: BrC6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 681148

Packaging
5 g in glass bottle