3-methyl-1-phenyl-2,5-dihydro-1H-1λ5-phosphol-1-one

• ChemBase ID: 156599
• Molecular Formular: C11H13OP
• Molecular Mass: 192.194081
• Monoisotopic Mass: 192.07040167
• SMILES: CC1=CCP(=O)(C1)c1ccccc1
• Canonical SMILES: CC1=CCP(=O)(C1)c1ccccc1
• InChI: InChI=1S/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
• InChIKey: DBZGWWBWDYGSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-2,5-dihydro-1H-1λ^5-phosphol-1-one
• IUPAC Traditional name: 3-methyl-1-phenyl-2,5-dihydro-1λ^5-phosphol-1-one
• Synonyms: 3-Methyl-1-phenyl-3-phospholene 1-oxide; 2,5-Dihydro-3-methyl-1-phenylphosphole 1-oxide; 2,5-二氢-3-甲基-1-苯基-1H-1-磷杂环戊二烯 1-氧化物; 2,5-二氢-3-甲基-1-苯基-1-氧化磷

Database IDs

• CAS Number: 7564-51-4
• EC Number: 231-463-9
• MDL Number: MFCD00040455
• Beilstein Number: 128261
• PubChem SID: 162250736; 24863203
• PubChem CID: 82053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0406
• LogD (pH = 7.4): 2.0406
• Log P: 2.0406
• Molar Refractivity: 56.2534 cm^3
• Polarizability: 21.823994 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65 °C
• Boiling Point: 174 °C/0.7 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (31P-NMR)
• Empirical Formula (Hill Notation): C11H13OP

DETAILS

Sigma Aldrich - 37336

Other Notes
Catalyst for the synthesis of carbodiimides from isocyanates1,2