1-(3-chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol

• ChemBase ID: 297566
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: CC(C)NCC(c1cccc(c1)Cl)O
• Canonical SMILES: CC(NCC(c1cccc(c1)Cl)O)C
• InChI: InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3
• InChIKey: WPRYXHDMUFXECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 1-(3-chlorophenyl)-2-(isopropylamino)ethanol
• Synonyms: 1-(3-Chlorophenyl)-2-(isopropylamino)ethanol; 1-(3-氯苯基)-2-(异丙氨基)乙醇

Database IDs

• CAS Number: 23299-18-5
• MDL Number: MFCD08060964
• PubChem SID: 180683097
• PubChem CID: 19913640

CALCULATED PROPERTIES

• Acid pKa: 14.032744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8976664
• LogD (pH = 7.4): 0.1787977
• Log P: 2.2786875
• Molar Refractivity: 59.2407 cm^3
• Polarizability: 23.535376 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A