tris(1,3-dichloropropan-2-yl) phosphate

• ChemBase ID: 130031
• Molecular Formular: C9H15Cl6O4P
• Molecular Mass: 430.904761
• Monoisotopic Mass: 427.88391167
• SMILES: O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
• Canonical SMILES: ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl
• InChI: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2
• InChIKey: ASLWPAWFJZFCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1,3-dichloropropan-2-yl) phosphate
• IUPAC Traditional name: tris(1,3-dichloropropan-2-yl) phosphate
• Synonyms: 1,3-Dichloro-2-propanol phosphate; Phosphoric acid tris(1,3-dichloro-2-propyl ester); Tris(1,3-dichloro-2-propyl) phosphate; TDCPP; Tris; TDCs; TDCPs; Fyrol FR-2; Tris(1,3-dichloro-2-propyl)phosphate; Tris(1,3-dichloropropan-2-yl) phosphate; 1,3-二氯-2-丙醇磷酸酯; 三(1,3-二氯-2-丙基)磷酸酯; 磷酸三(1,3-二氯-2-丙基)酯

Database IDs

• CAS Number: 13674-87-8
• EC Number: 237-159-2
• MDL Number: MFCD00083121
• PubChem SID: 162224316
• PubChem CID: 26177
• Wikipedia Title: Tris(1,3-dichloro-2-propyl)phosphate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.280019
• LogD (pH = 7.4): 4.280019
• Log P: 4.280019
• Molar Refractivity: 83.1692 cm^3
• Polarizability: 34.287674 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Flash Point: 250 - 252 °C; 482 - 485.6 °F
• Density: 1.514 g/mL at 20 °C(lit.)

Safety Information

• RTECS: UB1473000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20-38-51/53
• Safety Statements: 61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H331-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95+%
• Grade: analytical standard
• Empirical Formula (Hill Notation): C9H15Cl6O4P