methyl 4-(bromomethyl)benzoate

• ChemBase ID: 67355
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(c1ccc(cc1)CBr)OC
• Canonical SMILES: BrCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
• InChIKey: NLWBJPPMPLPZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(bromomethyl)benzoate
• IUPAC Traditional name: methyl 4-(bromomethyl)benzoate
• Synonyms: 4-(Carbomethoxy)benzyl Bromide; Methyl 4-(bromomethyl)benzoate; Methyl p-(Bromomethyl)benzoate; Methyl α-bromo-p-toluate; NSC 83959; p-(Bromomethyl)benzoic Acid Methyl Ester; p-(Carbomethoxy)benzyl Bromide; p-(Methoxycarbonyl)benzyl Bromide; α-Bromo-p-toluic Acid Methyl Ester; 4-(Bromomethyl)benzoic Acid Methyl Ester; 4-(Bromomethyl)benzoic acid methyl ester; Methyl 4-(bromomethyl)benzoate; Methyl 4-(bromomethyl)benzoate; 4-(Methoxycarbonyl)benzyl bromide; 4-(溴甲 基)苯甲酸甲酯; 4-(溴甲基)苯甲酸甲酯

Database IDs

• CAS Number: 2417-72-3
• EC Number: 000-000-0
• MDL Number: MFCD00032453
• Beilstein Number: 1867272
• PubChem SID: 162033090; 24861555
• PubChem CID: 256687

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: 19.337986 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-58°C; 53-58°C; 57 - 58°C; 57-58 °C(lit.)
• Boiling Point: 130-135 °C/2 mmHg(lit.); 130-135°C/2mm; 130-135°C/2mm
• Hydrophobicity(logP): 2.893

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Air Sensitive/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• 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; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H334; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P301 + P310-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

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: BrCH2C6H4CO2CH3

DETAILS

Sigma Aldrich - 348155

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B685260

4-(Bromomethyl)benzoic Acid Methyl Ester is an ester derivative of a bromoalkylated benzoic acid. 4-(Bromomethyl)benzoic Acid Methyl Ester is used in the preparation of potential anti-HIV agents. It is also used as a catalyst for rearrangement of benzylth

REFERENCES

• Cushman, M. et al.: Bioorg. Med. Chem. Lett., 8, 833 (1998)
• Nagao, Y. et al.: Chem. Pharmac. Bull., 36, 509 (1998)