(1,1,1-trichloro-2-methylpropan-2-yl)phosphonoyl dichloride

• ChemBase ID: 138985
• Molecular Formular: C4H6Cl5OP
• Molecular Mass: 278.328601
• Monoisotopic Mass: 275.85988984
• SMILES: CC(C)(C(Cl)(Cl)Cl)P(=O)(Cl)Cl
• Canonical SMILES: ClC(C(P(=O)(Cl)Cl)(C)C)(Cl)Cl
• InChI: InChI=1S/C4H6Cl5OP/c1-3(2,4(5,6)7)11(8,9)10/h1-2H3
• InChIKey: YTUKYOAYBRYQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,1-trichloro-2-methylpropan-2-yl)phosphonoyl dichloride
• IUPAC Traditional name: 1,1,1-trichloro-2-methylpropan-2-ylphosphonoyl dichloride
• Synonyms: 2,2,2-Trichloro-1,1-dimethylethyl phosphorodichloridite; 2,2,2-Trichloro-1,1-dimethylethyl dichlorophosphite; 2,2,2-三氯-1,1-二甲基乙基亚磷酰二氯; 2,2,2-三氯-1,1-二甲基乙基二氯亚磷酸酯

Database IDs

• CAS Number: 39177-74-7
• MDL Number: MFCD00013297
• PubChem SID: 162233236
• PubChem CID: 71310199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9780917
• LogD (pH = 7.4): 2.9780917
• Log P: 2.9780917
• Molar Refractivity: 53.7043 cm^3
• Polarizability: 21.131645 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 °C/16 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.528 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H6Cl5OP