1-(4-amino-3,5-dichlorophenyl)-2-(hexylamino)ethan-1-ol

• ChemBase ID: 157459
• Molecular Formular: C14H22Cl2N2O
• Molecular Mass: 305.24328
• Monoisotopic Mass: 304.11091869
• SMILES: CCCCCCNCC(c1cc(c(c(c1)Cl)N)Cl)O
• Canonical SMILES: CCCCCCNCC(c1cc(Cl)c(c(c1)Cl)N)O
• InChI: InChI=1S/C14H22Cl2N2O/c1-2-3-4-5-6-18-9-13(19)10-7-11(15)14(17)12(16)8-10/h7-8,13,18-19H,2-6,9,17H2,1H3
• InChIKey: OIJJTCCRNKYZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-(hexylamino)ethan-1-ol
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-(hexylamino)ethanol
• Synonyms: 1-(4-Amino-3,5-dichloro-phenyl)-2-hexylaminoethanol; Clenhexerol; 1-(4-氨基-3,5-二氯-苯基)-2-己基氨基乙醇

Database IDs

• CAS Number: 78982-88-4
• MDL Number: MFCD16652573
• PubChem SID: 162251596
• PubChem CID: 53639498

CALCULATED PROPERTIES

• Acid pKa: 14.063227
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.30462748
• LogD (pH = 7.4): 1.3043135
• Log P: 3.4934595
• Molar Refractivity: 82.6541 cm^3
• Polarizability: 32.091015 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H22Cl2N2O

DETAILS

Sigma Aldrich - 32580

Legal Information
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