(2-{[2-(aminomethyl)phenyl]sulfanyl}phenyl)methanol hydrochloride

• ChemBase ID: 138051
• Molecular Formular: C14H16ClNOS
• Molecular Mass: 281.80094
• Monoisotopic Mass: 281.06411282
• SMILES: c1ccc(c(c1)CN)Sc1ccccc1CO.Cl
• Canonical SMILES: NCc1ccccc1Sc1ccccc1CO.Cl
• InChI: InChI=1S/C14H15NOS.ClH/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16;/h1-8,16H,9-10,15H2;1H
• InChIKey: ZJODQRQMMAIPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(aminomethyl)phenyl]sulfanyl}phenyl)methanol hydrochloride
• IUPAC Traditional name: (2-{[2-(aminomethyl)phenyl]sulfanyl}phenyl)methanol hydrochloride
• Synonyms: 2-[2-(Aminomethyl)phenylthio]benzyl alcohol hydrochloride; 2-[2-(氨基甲基)苯基硫代]苯甲醇 盐酸盐

Database IDs

• CAS Number: 62220-58-0
• MDL Number: MFCD00075350
• PubChem SID: 162232310; 24861396
• PubChem CID: 11954308

CALCULATED PROPERTIES

• Acid pKa: 14.807585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.44131315
• LogD (pH = 7.4): 0.66366947
• Log P: 2.5204139
• Molar Refractivity: 74.0314 cm^3
• Polarizability: 28.809076 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-194 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NCH2C6H4SC6H4CH2OH · HCl

DETAILS

Sigma Aldrich - 346322

Packaging
5 g in glass bottle