3-(but-3-yn-2-yl)-1-(4-chlorophenyl)-3-methylurea

• ChemBase ID: 158491
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: CC(C#C)N(C)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: CC(N(C(=O)Nc1ccc(cc1)Cl)C)C#C
• InChI: InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)
• InChIKey: BYYMILHAKOURNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-3-yn-2-yl)-1-(4-chlorophenyl)-3-methylurea
• IUPAC Traditional name: buturon
• Synonyms: Buturon; 播土隆

Database IDs

• CAS Number: 3766-60-7
• EC Number: 223-187-2
• MDL Number: MFCD00055265
• Beilstein Number: 2941811
• PubChem SID: 162252627
• PubChem CID: 19587

CALCULATED PROPERTIES

• Acid pKa: 13.307224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5734656
• LogD (pH = 7.4): 2.573465
• Log P: 2.5734656
• Molar Refractivity: 66.1949 cm^3
• Polarizability: 24.481932 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: YS6475000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H13ClN2O

DETAILS

Sigma Aldrich - 36510

Legal Information
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