3-methylphenyl diphenyl phosphate

• ChemBase ID: 157015
• Molecular Formular: C19H17O4P
• Molecular Mass: 340.309641
• Monoisotopic Mass: 340.08644565
• SMILES: Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C19H17O4P/c1-16-9-8-14-19(15-16)23-24(20,21-17-10-4-2-5-11-17)22-18-12-6-3-7-13-18/h2-15H,1H3
• InChIKey: FJKVRVFGUXMMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylphenyl diphenyl phosphate
• IUPAC Traditional name: 3-methylphenyl diphenyl phosphate
• Synonyms: Diphenyl cresyl phosphate; Cresyl diphenyl phosphate; 磷酸二苯甲苯酯; 磷酸甲苯二苯酯; 磷酸甲酚二苯酯

Database IDs

• CAS Number: 26444-49-5
• EC Number: 247-693-8
• MDL Number: MFCD00014920
• PubChem SID: 162251152
• PubChem CID: 155309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.601075
• LogD (pH = 7.4): 5.601075
• Log P: 5.601075
• Molar Refractivity: 92.4728 cm^3
• Polarizability: 36.55954 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 240 °C; 464 °F

Safety Information

• RTECS: TC5520000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of isomers
• Empirical Formula (Hill Notation): C19H17O4P

DETAILS

Sigma Aldrich - 32957

Legal Information
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