(2E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 249572
• Molecular Formular: C11H7ClO2S
• Molecular Mass: 238.69008
• Monoisotopic Mass: 237.98552814
• SMILES: c1(c(c2c(s1)cccc2)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C11H7ClO2S/c12-11-7-3-1-2-4-8(7)15-9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
• InChIKey: ZJLYCHHRWGBDAH-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-chloro-1-benzothien-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD06655914
• PubChem SID: 164305482
• PubChem CID: 6235494

CALCULATED PROPERTIES

• Acid pKa: 4.0426254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.279992
• LogD (pH = 7.4): 0.6144823
• Log P: 3.7485952
• Molar Refractivity: 60.9889 cm^3
• Polarizability: 24.256138 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 240°C
• Hydrophobicity(logP): 4.024

Product Information

• Purity: 95%