tris(1-chloropropan-2-yl) phosphate

• ChemBase ID: 157014
• Molecular Formular: C9H18Cl3O4P
• Molecular Mass: 327.569581
• Monoisotopic Mass: 326.00082873
• SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
• Canonical SMILES: ClCC(OP(=O)(OC(CCl)C)OC(CCl)C)C
• InChI: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
• InChIKey: KVMPUXDNESXNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1-chloropropan-2-yl) phosphate
• IUPAC Traditional name: tris(1-chloropropan-2-yl) phosphate
• Synonyms: Tris(1-chloro-2-propyl) phosphate; Tris(2-chloroisopropyl) phosphate; TCPP; 三(1-氯-2-丙基)磷酸酯; 三(2-氯异丙基)磷酸酯

Database IDs

• CAS Number: 13674-84-5
• EC Number: 237-158-7
• MDL Number: MFCD00040408
• Beilstein Number: 1842347
• PubChem SID: 162251151
• PubChem CID: 26176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.356973
• LogD (pH = 7.4): 3.356973
• Log P: 3.356973
• Molar Refractivity: 69.3851 cm^3
• Polarizability: 28.457535 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 218 - 220 °C; 424.4 - 428 °F

Safety Information

• RTECS: TC9000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C9H18Cl3O4P

DETAILS

Sigma Aldrich - 32952

General description
mixture of isomers, composition may vary, typical composition: main isomer 66%