4-[(2-bromoethoxy)carbonyl]benzoic acid

• ChemBase ID: 302359
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: c1cc(ccc1C(=O)O)C(=O)OCCBr
• Canonical SMILES: BrCCOC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H9BrO4/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: SQFCKVQQFAJQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-bromoethoxy)carbonyl]benzoic acid
• IUPAC Traditional name: 4-[(2-bromoethoxy)carbonyl]benzoic acid
• Synonyms: 2-Bromoethyl hydrogen terephthalate; Terephthalic acid mono(2-bromoethyl) ester; 对苯二甲酸单(2-溴乙基)酯

Database IDs

• CAS Number: 173550-97-5
• EC Number: 000-000-0
• MDL Number: MFCD01075655

CALCULATED PROPERTIES

• Acid pKa: 3.6149364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60334367
• LogD (pH = 7.4): -0.853478
• Log P: 2.4842908
• Molar Refractivity: 57.6663 cm^3
• Polarizability: 21.849394 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%