(4-methylthiophen-2-yl)methanamine

• ChemBase ID: 92888
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: s1c(cc(c1)C)CN
• Canonical SMILES: Cc1cc(sc1)CN
• InChI: InChI=1S/C6H9NS/c1-5-2-6(3-7)8-4-5/h2,4H,3,7H2,1H3
• InChIKey: CKQHNKAVFNDGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylthiophen-2-yl)methanamine
• IUPAC Traditional name: (4-methylthiophen-2-yl)methanamine
• Synonyms: (4-methyl-2-thienyl)methylamine; (4-Methylthien-2-yl)methylamine; 2-(Aminomethyl)-4-methylthiophene 97%

Database IDs

• CAS Number: 104163-39-5
• MDL Number: MFCD06657973
• PubChem SID: 162079586
• PubChem CID: 2795528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3944483
• LogD (pH = 7.4): -0.124230444
• Log P: 1.5253171
• Molar Refractivity: 36.4625 cm^3
• Polarizability: 14.098862 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42-46°C/0.1mm

Safety Information

• Storage Warning: Corrosive/Harmful/Keep Cold

Product Information

• Purity: 97%; 98%