tert-butyl 2-[4-(bromomethyl)phenyl]benzoate

• ChemBase ID: 162968
• Molecular Formular: C18H19BrO2
• Molecular Mass: 347.24626
• Monoisotopic Mass: 346.05684185
• SMILES: c1ccc(c(c1)c1ccc(cc1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCc1ccc(cc1)c1ccccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3
• InChIKey: YHXCWNQNVMAENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[4-(bromomethyl)phenyl]benzoate
• IUPAC Traditional name: tert-butyl 2-[4-(bromomethyl)phenyl]benzoate
• Synonyms: tert-Butyl 4'-(Bromomethyl)biphenyl-2-carboxylate; 1,1-Dimethylethyl 4'-(Bromomethyl)biphenyl-2-carboxylate; 2-(4-Bromomethylphenyl)benzoic Acid tert-Butyl Ester; 2'-(tert-Butoxylcarbonyl)biphenyl-4-ylmethyl bromide; 4-(Bromomethyl)-2'-(tert-butoxycarbonyl)biphenyl; 4'-(Bromomethyl)[1,1'-biphenyl]-2-carboxylic acid 1,1-Dimethylethyl Ester; 4'-(Bromomethyl)biphenyl-2-carboxylic Acid tert-Butyl Ester; 2-Boc-4'-(Bromomethyl)biphenyl

Database IDs

• CAS Number: 114772-40-6
• MDL Number: MFCD06657561
• PubChem SID: 162257103
• PubChem CID: 9906257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.450645
• LogD (pH = 7.4): 5.450645
• Log P: 5.450645
• Molar Refractivity: 89.8755 cm^3
• Polarizability: 35.611946 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 108-110°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B685385

A biphenyl derivative used in the preparation of angiotensin II receptor antagonists. T017000

REFERENCES

• Wahhab, A. et al.: Arzneim.-Forsch., 43, 1157 (1993)
• Yanagisawa, H. et al.: J. Med. Chem., 39, 323 (1993)