pentachlorophenyl acetate

• ChemBase ID: 157859
• Molecular Formular: C8H3Cl5O2
• Molecular Mass: 308.37322
• Monoisotopic Mass: 305.85756774
• SMILES: CC(=O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: CC(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H3Cl5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3
• InChIKey: RRYATXLRCBOQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorophenyl acetate
• IUPAC Traditional name: pentachlorophenyl acetate
• Synonyms: Pentachlorophenyl acetate; 五氯苯乙酸酯

Database IDs

• CAS Number: 1441-02-7
• MDL Number: MFCD00858954
• Beilstein Number: 1884908
• PubChem SID: 24861843; 162251995
• PubChem CID: 15041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.60073
• LogD (pH = 7.4): 4.60073
• Log P: 4.60073
• Molar Refractivity: 61.2144 cm^3
• Polarizability: 24.662933 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SM6330000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 24/25-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H319-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P312-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H3Cl5O2

DETAILS

Sigma Aldrich - 35550

Legal Information
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