(1S,2S)-2-(diphenylphosphanyl)cyclohexan-1-amine

• ChemBase ID: 136250
• Molecular Formular: C18H22NP
• Molecular Mass: 283.347741
• Monoisotopic Mass: 283.14898634
• SMILES: c1ccc(cc1)P(c1ccccc1)[C@H]1CCCC[C@@H]1N
• Canonical SMILES: N[C@H]1CCCC[C@@H]1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H22NP/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14,19H2/t17-,18-/m0/s1
• InChIKey: ZATLZEHZPXYMFE-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(diphenylphosphanyl)cyclohexan-1-amine
• IUPAC Traditional name: (1S,2S)-2-(diphenylphosphanyl)cyclohexan-1-amine
• Synonyms: (1S,2S)-2-(Diphenylphosphino)cyclohexylamine; (1S,2S)-(+)-2-(Diphenylphosphino)cyclohexylamine; (1S,2S)-2-(二苯基膦)环己胺

Database IDs

• CAS Number: 452304-63-1
• MDL Number: MFCD16876055
• PubChem SID: 162230521
• PubChem CID: 11166389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4977826
• LogD (pH = 7.4): 1.0434722
• Log P: 3.9289
• Molar Refractivity: 85.9063 cm^3
• Polarizability: 34.56092 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-56 °C; 51-56°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Optical Rotation: [α]22/D +103.0°, c = 0.5 in dichloromethane; +79 (c=0.5 in chloroform)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 97+%
• Empirical Formula (Hill Notation): C18H22NP

DETAILS

Sigma Aldrich - 716693

Packaging
100, 500 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.