methyl 4-bromo-1-benzothiophene-2-carboxylate

• ChemBase ID: 43727
• Molecular Formular: C10H7BrO2S
• Molecular Mass: 271.13038
• Monoisotopic Mass: 269.93501246
• SMILES: c1(cc2c(s1)cccc2Br)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C10H7BrO2S/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h2-5H,1H3
• InChIKey: AOQIBJZMRMVKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 4-bromobenzo[b]thiophene-2-carboxylate; Methyl 4-bromo-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 360575-29-7
• MDL Number: MFCD07371547
• PubChem SID: 162048490
• PubChem CID: 22473901

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7539396
• LogD (pH = 7.4): 3.7539396
• Log P: 3.7539396
• Molar Refractivity: 58.8303 cm^3
• Polarizability: 23.737843 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 108 °C; 105-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%