methyl 3-chloro-1-benzothiophene-2-carboxylate

• ChemBase ID: 78698
• Molecular Formular: C10H7ClO2S
• Molecular Mass: 226.67938
• Monoisotopic Mass: 225.98552814
• SMILES: s1c(c(c2c1cccc2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3
• InChIKey: VAPMGETZRJYSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-1-benzothiophene-2-carboxylate
• Synonyms: methyl 3-chlorobenzo[b]thiophene-2-carboxylate; 3-Chlorobenzo[b]thiophene-2-carboxylic acid methyl ester; Methyl 3-chlorothianaphthene-2-carboxylate; Methyl 3-chlorobenzo[b]thiophene-2-carboxylate; 3-氯苯并噻吩-2-甲酸甲酯; 3-氯苯并[b]噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 21211-07-4
• MDL Number: MFCD00052503
• Beilstein Number: 1312686
• PubChem SID: 162043461; 24883481
• PubChem CID: 607073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5892317
• LogD (pH = 7.4): 3.5892317
• Log P: 3.5892317
• Molar Refractivity: 56.0123 cm^3
• Polarizability: 22.854427 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C; 80-84 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H7ClO2S

DETAILS

Sigma Aldrich - 646741

Packaging
10 g in glass bottle