1-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 40714
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C(=C)C
• Canonical SMILES: CC(=C)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)
• InChIKey: XFASJWLBXHWUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(prop-1-en-2-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-Isopropenyl-1,3-dihydro-2H-1,3-benzimidazol-2-one; 1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazole-2-one; 1-(2-Propenyl)-2-benzimidazolidinone; 1-Isopropenyl-2-benzimidazolidinone; 1-Isopropenyl-1,3-dihydro-benzoimidazol-2-one; 1,3-dihydro-1-(1-methylethenyl)-2h-benzimidazole-2-one; 1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one; 1-Isopropenyl-2-benzimidazolone; N-Isopropenyl-2-benzimidazolone; NSC 280600; 1-Isopropenyl-2-benzimidazolidinone; 1,3-二氢-1-(1-甲基乙烯基)-2H-苯并咪唑-2-酮; 1-(2-丙烯基)-2-苯并咪唑酮; 1-异丙烯基-2-苯并咪唑酮

Database IDs

• CAS Number: 72798-66-4; 52099-72-6
• EC Number: 257-661-5
• MDL Number: MFCD00218253
• Beilstein Number: 140587
• PubChem SID: 24885491; 162045477
• PubChem CID: 100278

CALCULATED PROPERTIES

• Acid pKa: 12.721077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7674226
• LogD (pH = 7.4): 1.7674205
• Log P: 1.7674226
• Molar Refractivity: 52.622 cm^3
• Polarizability: 19.037539 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Off-White Crystalline Solid
• Melting Point: 110 - 120 °C; 110-120°C; 120°C; 121-123°C; 121-125 °C
• Partition Coefficient: 1.795

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 25
• Safety Statements: 36; 45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 94%; 97%; 98+%
• Empirical Formula (Hill Notation): C10H10N2O

DETAILS

Sigma Aldrich - 679402

Packaging
1, 5 g in glass bottle