methyl 3-(bromomethyl)benzoate

• ChemBase ID: 69638
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(c1cc(ccc1)CBr)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CBr
• InChI: InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3
• InChIKey: YUHSMQQNPRLEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)benzoate
• IUPAC Traditional name: methyl 3-(bromomethyl)benzoate
• Synonyms: 3-(Bromomethyl)benzoic acid methyl ester; Methyl 3-(bromomethyl)benzoate; Methyl 3-(bromomethyl)benzoate; 间溴甲基苯甲酸甲酯; 3-(溴甲基)苯甲酸甲酯

Database IDs

• CAS Number: 1129-28-8
• EC Number: 419-100-4
• MDL Number: MFCD00051437
• Beilstein Number: 638569
• PubChem SID: 24883569; 162035364
• PubChem CID: 517981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7494602
• LogD (pH = 7.4): 2.7494602
• Log P: 2.7494602
• Molar Refractivity: 50.9337 cm^3
• Polarizability: 19.338028 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 41-45 °C(lit.); 42-46°C; 47 - 49°C
• Boiling Point: 112-114 °C/3 mmHg(lit.); 115°C/0.8mm; 115°C/0.8mm
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 2.893

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34-43; 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 648116

Packaging
5, 25 g in glass bottle