tert-butyl 3-bromobenzoate

• ChemBase ID: 90993
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: O=C(c1cc(ccc1)Br)OC(C)(C)C
• Canonical SMILES: Brc1cccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
• InChIKey: NPVLZVSAZXTBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromobenzoate
• IUPAC Traditional name: tert-butyl 3-bromobenzoate
• Synonyms: tert-Butyl 3-bromobenzoate 98%; tert-Butyl 3-Bromobenzoate

Database IDs

• CAS Number: 69038-74-0
• MDL Number: MFCD06657802
• PubChem SID: 162077697
• PubChem CID: 334079

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7994351
• LogD (pH = 7.4): 3.7994351
• Log P: 3.7994351
• Molar Refractivity: 59.5117 cm^3
• Polarizability: 23.05975 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%