2-chloro-5-(isocyanatomethyl)thiophene

• ChemBase ID: 282742
• Molecular Formular: C6H4ClNOS
• Molecular Mass: 173.62006
• Monoisotopic Mass: 172.97021243
• SMILES: s1c(ccc1CN=C=O)Cl
• Canonical SMILES: Clc1ccc(s1)CN=C=O
• InChI: InChI=1S/C6H4ClNOS/c7-6-2-1-5(10-6)3-8-4-9/h1-2H,3H2
• InChIKey: ODROEJYBUKKTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(isocyanatomethyl)thiophene
• IUPAC Traditional name: 2-chloro-5-(isocyanatomethyl)thiophene
• Synonyms: 2-chloro-5-(isocyanatomethyl)thiophene

Database IDs

• MDL Number: MFCD20295436
• PubChem SID: 180668273
• PubChem CID: 54595493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3647757
• LogD (pH = 7.4): 2.3647757
• Log P: 2.3647757
• Molar Refractivity: 38.8054 cm^3
• Polarizability: 15.202793 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%