methyl 3,6-dichloro-1-benzothiophene-2-carboxylate

• ChemBase ID: 57355
• Molecular Formular: C10H6Cl2O2S
• Molecular Mass: 261.12444
• Monoisotopic Mass: 259.94655579
• SMILES: c1c2c(cc(c1)Cl)sc(c2Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1Cl)ccc(c2)Cl
• InChI: InChI=1S/C10H6Cl2O2S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4H,1H3
• InChIKey: ZVRUOIZSXBNGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3,6-dichloro-1-benzothiophene-2-carboxylate; Methyl 3,6-dichlorobenzo[b]thiophene-2-carboxylate; 3,6-二氯苯并[b]噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 21211-18-7
• MDL Number: MFCD00781759
• PubChem SID: 162062118; 24883484
• PubChem CID: 693018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1932764
• LogD (pH = 7.4): 4.1932764
• Log P: 4.1932764
• Molar Refractivity: 60.8171 cm^3
• Polarizability: 24.76748 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6Cl2O2S

DETAILS

Sigma Aldrich - 646792

Packaging
1, 5 g in glass bottle