1-phenylethan-1-imine methanethial hydrochloride

• ChemBase ID: 297890
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: CC(=N)c1ccccc1.C=S.Cl
• Canonical SMILES: CC(=N)c1ccccc1.S=C.Cl
• InChI: InChI=1S/C8H9N.CH2S.ClH/c1-7(9)8-5-3-2-4-6-8;1-2;/h2-6,9H,1H3;1H2;1H
• InChIKey: CKKHPBDQWAAYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethan-1-imine methanethial hydrochloride
• IUPAC Traditional name: 1-phenylethanimine carbon monosulfide hydrochloride
• Synonyms: Benzyl thioacetimidate hydrochloride; Thiobenzylacetimidate hydrochloride; 苄基硫代乙酰亚胺盐酸盐

Database IDs

• CAS Number: 32894-07-8
• MDL Number: MFCD05865210
• PubChem SID: 180683421
• PubChem CID: 73995264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8618107
• LogD (pH = 7.4): -1.4145724
• Log P: 1.5435549
• Molar Refractivity: 48.9328 cm^3
• Polarizability: 14.767071 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305+P351+P338-P310

Product Information

• Purity: 96%