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

• ChemBase ID: 157455
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: CC(C)NCC(c1ccccc1Cl)O
• Canonical SMILES: CC(NCC(c1ccccc1Cl)O)C
• InChI: InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3
• InChIKey: SSMSBSWKLKKXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: clorprenaline
• Synonyms: 1-(2-Chlorophenyl)-2-isopropylaminoethanol; Clorprenaline; 1-(2-氯苯基)-2-异丙基氨基-乙醇; 氯丙那林

Database IDs

• CAS Number: 3811-25-4
• EC Number: 223-291-8
• MDL Number: MFCD00864144
• Beilstein Number: 2105716
• PubChem SID: 162251592
• PubChem CID: 2810

CALCULATED PROPERTIES

• Acid pKa: 13.905168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.88645655
• LogD (pH = 7.4): 0.24750438
• Log P: 2.2786875
• Molar Refractivity: 59.2407 cm^3
• Polarizability: 23.541136 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C11H16ClNO

DETAILS

Sigma Aldrich - 32571

Legal Information
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