[(4-bromothiophen-3-yl)methyl](methyl)amine hydrochloride

• ChemBase ID: 77628
• Molecular Formular: C6H9BrClNS
• Molecular Mass: 242.56436
• Monoisotopic Mass: 240.93275997
• SMILES: s1cc(c(c1)CNC)Br.Cl
• Canonical SMILES: CNCc1cscc1Br.Cl
• InChI: InChI=1S/C6H8BrNS.ClH/c1-8-2-5-3-9-4-6(5)7;/h3-4,8H,2H2,1H3;1H
• InChIKey: GORGMQYTNXIOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromothiophen-3-yl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(4-bromothiophen-3-yl)methyl](methyl)amine hydrochloride
• Synonyms: N-methyl-[(4-bromothien-3-yl)methyl]amine hydrochloride; N-Methyl-[(4-bromothien-3-yl)methyl]amine hydrochloride; 3-Bromo-4-[(methylamino)methyl]thiophene hydrochloride tech

Database IDs

• CAS Number: 944450-82-2
• MDL Number: MFCD09817483
• PubChem SID: 162042500
• PubChem CID: 24229540

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7337337
• LogD (pH = 7.4): 0.93501
• Log P: 2.0807893
• Molar Refractivity: 44.0346 cm^3
• Polarizability: 17.04649 Å^3
• Polar Surface Area: 12.03 Å^2

PROPERTIES

Physical Property

• Boiling Point: 164.5-166°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Light Sensitive

Product Information

• Purity: TECH