methyl 4-bromo-3-methylbenzoate

• ChemBase ID: 68419
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(c1cc(c(cc1)Br)C)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
• InChIKey: GTZTYNPAPQKIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-methylbenzoate
• IUPAC Traditional name: methyl 4-bromo-3-methylbenzoate
• Synonyms: Methyl 4-bromo-3-methylbenzoate; Methyl 4-bromo-3-methylbenzoate; 4-Bromo-3-methylbenzoic acid methyl ester; 4-Bromo-m-toluic acid methyl ester; 2-Bromo-5-(methoxycarbonyl)toluene; Methyl 4-bromo-m-toluate; 4-溴-3-甲基苯甲酸甲酯

Database IDs

• CAS Number: 148547-19-7
• EC Number: 000-000-0
• MDL Number: MFCD00673014
• Beilstein Number: 6593534
• PubChem SID: 24877922; 162034150
• PubChem CID: 3294148

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2588968
• LogD (pH = 7.4): 3.2588968
• Log P: 3.2588968
• Molar Refractivity: 50.7473 cm^3
• Polarizability: 19.361113 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-44 °C(lit.); 39-44°C; 42-45°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: BrC6H3(CH3)CO2CH3

DETAILS

Sigma Aldrich - 532878

Packaging
25 g in glass bottle