4-(thiophen-2-yl)aniline hydrochloride

• ChemBase ID: 91761
• Molecular Formular: C10H10ClNS
• Molecular Mass: 211.7111
• Monoisotopic Mass: 211.02224801
• SMILES: s1c(ccc1)c1ccc(cc1)N.Cl
• Canonical SMILES: Nc1ccc(cc1)c1cccs1.Cl
• InChI: InChI=1S/C10H9NS.ClH/c11-9-5-3-8(4-6-9)10-2-1-7-12-10;/h1-7H,11H2;1H
• InChIKey: YZNMSSXLTNKKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(thiophen-2-yl)aniline hydrochloride
• Synonyms: 4-(Thien-2-yl)aniline hydrochloride

Database IDs

• CAS Number: 70010-48-9
• MDL Number: MFCD00136945
• PubChem SID: 162078460
• PubChem CID: 44119729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5609565
• LogD (pH = 7.4): 2.568595
• Log P: 2.5686932
• Molar Refractivity: 52.7845 cm^3
• Polarizability: 21.114634 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187°C

Safety Information

• Storage Warning: Irritant