3-[(1S,2S)-2-methylcyclohexyl]-1-phenylurea

• ChemBase ID: 156372
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)N[C@H]1CCCC[C@@H]1C
• InChI: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)/t11-,13-/m0/s1
• InChIKey: JXVIIQLNUPXOII-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,2S)-2-methylcyclohexyl]-1-phenylurea
• IUPAC Traditional name: 3-[(1S,2S)-2-methylcyclohexyl]-1-phenylurea
• Synonyms: trans-Siduron; 反式-环草隆

Database IDs

• CAS Number: 19123-21-8
• MDL Number: MFCD01863777
• Beilstein Number: 3202051
• PubChem SID: 24869689; 162250510
• PubChem CID: 16213019

CALCULATED PROPERTIES

• Acid pKa: 13.56325
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.26533
• LogD (pH = 7.4): 3.2653298
• Log P: 3.26533
• Molar Refractivity: 69.9802 cm^3
• Polarizability: 26.665226 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >150 °C; >302 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H20N2O

DETAILS

Sigma Aldrich - 31578

Legal Information
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