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

• ChemBase ID: 57357
• Molecular Formular: C10H6ClFO2S
• Molecular Mass: 244.6698432
• Monoisotopic Mass: 243.97610633
• SMILES: c1c2c(cc(c1)F)sc(c2Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1Cl)ccc(c2)F
• InChI: InChI=1S/C10H6ClFO2S/c1-14-10(13)9-8(11)6-3-2-5(12)4-7(6)15-9/h2-4H,1H3
• InChIKey: GBCJKOYCWCNSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21211-20-1
• MDL Number: MFCD00449849
• PubChem SID: 162062120; 24883482
• PubChem CID: 762658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7319336
• LogD (pH = 7.4): 3.7319336
• Log P: 3.7319336
• Molar Refractivity: 56.2287 cm^3
• Polarizability: 22.585468 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6ClFO2S

DETAILS

Sigma Aldrich - 646776

Packaging
1 g in glass bottle