methyl 3-bromobenzoate

• ChemBase ID: 79495
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: Brc1cc(ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
• InChIKey: KMFJVYMFCAIRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromobenzoate
• IUPAC Traditional name: methyl 3-bromobenzoate
• Synonyms: Methyl 3-bromobenzoate; Methyl 3-bromobenzoate; 3-Bromobenzoic acid methyl ester; 间溴苯甲酸甲酯; 3-溴苯甲酸甲酯

Database IDs

• CAS Number: 618-89-3
• EC Number: 210-569-9
• MDL Number: MFCD00017777
• Beilstein Number: 1940810
• PubChem SID: 24873294; 162044258
• PubChem CID: 12070

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7454753
• LogD (pH = 7.4): 2.7454753
• Log P: 2.7454753
• Molar Refractivity: 45.7061 cm^3
• Polarizability: 17.622332 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33°C; 31-33 °C(lit.)
• Boiling Point: 127-128 °C/15 mmHg(lit.); 139-140°C/35mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Refractive Index: 1.5575

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: BrC6H4CO2CH3

DETAILS

Sigma Aldrich - 499625

Packaging
5, 25 g in glass bottle