methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

• ChemBase ID: 57358
• Molecular Formular: C11H9ClO2S
• Molecular Mass: 240.70596
• Monoisotopic Mass: 240.00117821
• SMILES: c1c2c(cc(c1)C)sc(c2Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1Cl)ccc(c2)C
• InChI: InChI=1S/C11H9ClO2S/c1-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14-2/h3-5H,1-2H3
• InChIKey: MGACFENQJJMRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3-chloro-6-methylbenzo[b]thiophene-2-carboxylate; Methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate; 3-氯-6-甲基苯并[b]噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 59812-34-9
• MDL Number: MFCD01630702
• PubChem SID: 24883483; 162062121
• PubChem CID: 4154210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.102653
• LogD (pH = 7.4): 4.102653
• Log P: 4.102653
• Molar Refractivity: 61.0535 cm^3
• Polarizability: 24.611279 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9ClO2S

DETAILS

Sigma Aldrich - 646784

Packaging
1, 5 g in glass bottle