3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea

• ChemBase ID: 129984
• Molecular Formular: C13H9Cl3N2O
• Molecular Mass: 315.58236
• Monoisotopic Mass: 313.97804596
• SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
• InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea; 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
• IUPAC Traditional name: triclocarban; 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
• Synonyms: TCC; 1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea; Triclocarban; 3,4,4′-Trichlorocarbanilide; Triclocarban; 三氯卡班; 三氯均二苯脲; 康洁新

Database IDs

• CAS Number: 101-20-2
• MDL Number: MFCD00013254
• PubChem SID: 162224270; 24846715
• PubChem CID: 7547
• CHEBI ID: 48347
• CHEMBL: 1076347
• Chemspider ID: 7266
• Unique Ingredient Identifier: BGG1Y1ED0Y
• Wikipedia Title: Triclocarban

CALCULATED PROPERTIES

• Acid pKa: 11.4200535
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.9307885
• LogD (pH = 7.4): 4.93075
• Log P: 4.930789
• Molar Refractivity: 80.4672 cm^3
• Polarizability: 29.783468 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C; 254-256 °C(lit.)
• Flash Point: >150 °C; >302 °F
• Density: 1.53 g/cm^3
• Vapor Pressure: <0.1 mmHg ( 25 °C)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 99%
• Suitability: suitable for 1694 per US EPA
• Linear Formula: Cl2C6H3NHCONHC6H4Cl

DETAILS

Sigma Aldrich - 105937

Packaging
5, 100 g in glass bottle