methyl 1-benzothiophene-2-carboxylate

• ChemBase ID: 141405
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: COC(=O)c1cc2ccccc2s1
• Canonical SMILES: COC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C10H8O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
• InChIKey: KRRAZMUPVIGDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 1-benzothiophene-2-carboxylate
• Synonyms: Benzo[b]thiophene-2-carboxylic acid methyl ester; Methyl thianaphthene-2-carboxylate; Methyl benzo[b]thiophene-2-carboxylate; 苯并[b]噻吩-2-甲酸甲酯; 甲基苯并噻吩-2-甲醛; 苯并[b]噻吩-2-甲酸甲酯; 苯并[b]噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 22913-24-2
• EC Number: 000-000-0
• MDL Number: MFCD00067791
• Beilstein Number: 142166
• PubChem SID: 162235639; 24884796
• PubChem CID: 2800344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.985187
• LogD (pH = 7.4): 2.985187
• Log P: 2.985187
• Molar Refractivity: 51.2075 cm^3
• Polarizability: 20.935684 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C; 70-74 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H8O2S

DETAILS

Sigma Aldrich - 666432

Packaging
1, 10 g in glass bottle