1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea

• ChemBase ID: 87139
• Molecular Formular: C5H6Cl6N2O3
• Molecular Mass: 354.83074
• Monoisotopic Mass: 351.85095814
• SMILES: N(C(=O)NC(C(Cl)(Cl)Cl)O)C(C(Cl)(Cl)Cl)O
• Canonical SMILES: OC(C(Cl)(Cl)Cl)NC(=O)NC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16)
• InChIKey: PPJXIHLNYDVTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea
• IUPAC Traditional name: dichloral urea
• Synonyms: 1,3-Bis(1-hydroxy-2,2,2-trichloroethyl)urea; Dichlorolurea; DCU; N,N'-di(2,2,2-trichloro-1-hydroxyethyl)urea; 1,3-双(1-羟基-2,2,2-三氯乙基)脲; 二氯脲

Database IDs

• CAS Number: 116-52-9
• EC Number: 204-144-7
• MDL Number: MFCD00018836
• Beilstein Number: 1813364
• PubChem SID: 24869431; 162074255
• PubChem CID: 8313

CALCULATED PROPERTIES

• Acid pKa: 6.002349
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.4019167
• LogD (pH = 7.4): 0.6754292
• Log P: 1.5053824
• Molar Refractivity: 64.9048 cm^3
• Polarizability: 25.463152 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS2787000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C5H6Cl6N2O3

DETAILS

Sigma Aldrich - 45812

Legal Information
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