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

• ChemBase ID: 148956
• Molecular Formular: C14H15NOS
• Molecular Mass: 245.34
• Monoisotopic Mass: 245.08743511
• SMILES: c1ccc(c(c1)CN)Sc1ccccc1CO
• Canonical SMILES: NCc1ccccc1Sc1ccccc1CO
• InChI: InChI=1S/C14H15NOS/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
• InChIKey: HLAFSNJRKZLMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79467-22-4
• MDL Number: MFCD00075349
• PubChem SID: 24861394; 162243126
• PubChem CID: 43961

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: 96-98 °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: 95%
• Linear Formula: H2NCH2C6H4SC6H4CH2OH

DETAILS

Sigma Aldrich - 346314

Packaging
5 g in glass bottle