1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea

• ChemBase ID: 157048
• Molecular Formular: C19H21ClN2O
• Molecular Mass: 328.83584
• Monoisotopic Mass: 328.13424098
• SMILES: c1ccc(cc1)NC(=O)N(Cc1ccc(cc1)Cl)C1CCCC1
• Canonical SMILES: Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1
• InChI: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
• InChIKey: OGYFATSSENRIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
• Synonyms: Pencycuron; 戊菌隆

Database IDs

• CAS Number: 66063-05-6
• EC Number: 266-096-3
• MDL Number: MFCD00078724
• Beilstein Number: 2154416
• PubChem SID: 162251185; 24862278
• PubChem CID: 91692

CALCULATED PROPERTIES

• Acid pKa: 13.368597
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0079823
• LogD (pH = 7.4): 5.007982
• Log P: 5.0079823
• Molar Refractivity: 95.2217 cm^3
• Polarizability: 36.27348 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H21ClN2O

DETAILS

Sigma Aldrich - 31118

Legal Information
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