(5-chloro-1-benzothiophen-3-yl)methanamine hydrochloride

• ChemBase ID: 86402
• Molecular Formular: C9H9Cl2NS
• Molecular Mass: 234.14546
• Monoisotopic Mass: 232.98327565
• SMILES: s1cc(c2c1ccc(c2)Cl)CN.Cl
• Canonical SMILES: NCc1csc2c1cc(Cl)cc2.Cl
• InChI: InChI=1S/C9H8ClNS.ClH/c10-7-1-2-9-8(3-7)6(4-11)5-12-9;/h1-3,5H,4,11H2;1H
• InChIKey: OZUMDTLZDCOKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1-benzothiophen-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-chloro-1-benzothiophen-3-yl)methanamine hydrochloride
• Synonyms: (5-Chloro-1-benzothiophen-3-yl)methylamine hydrochloride; 3-(Aminomethyl)-5-chloro-1-benzothiophene hydrochloride; 3-(Aminomethyl)-5-chlorobenzo[b]thiophene hydrochloride; (5-chloro-1-benzothiophen-3-yl)methylamine hydrochloride

Database IDs

• CAS Number: 71625-90-6
• MDL Number: MFCD01314327
• PubChem SID: 162073518
• PubChem CID: 2798781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.39209646
• LogD (pH = 7.4): 0.6612997
• Log P: 2.5790837
• Molar Refractivity: 52.6763 cm^3
• Polarizability: 21.720745 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-162°C

Safety Information

• Storage Warning: Corrosive/Irritant

Product Information

• Purity: 97%