pentachloroaniline

• ChemBase ID: 78748
• Molecular Formular: C6H2Cl5N
• Molecular Mass: 265.35178
• Monoisotopic Mass: 262.86298747
• SMILES: Nc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(N)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
• InChIKey: KHCZSJXTDDHLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachloroaniline
• IUPAC Traditional name: pentachloroaniline
• Synonyms: 2,3,4,5,6-pentachloroaniline; Pentachloroaniline; 五氯苯胺

Database IDs

• CAS Number: 527-20-8
• EC Number: 208-410-3
• MDL Number: MFCD00014769
• Beilstein Number: 2806732
• PubChem SID: 24897378; 24869650; 162043511
• PubChem CID: 10693

CALCULATED PROPERTIES

• Acid pKa: 16.696814
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1645417
• LogD (pH = 7.4): 4.164543
• Log P: 4.164543
• Molar Refractivity: 54.7824 cm^3
• Polarizability: 21.250292 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-232°C
• Flash Point: >100 °C; >212 °F

Safety Information

• Storage Warning: Air & Light Sensitive
• RTECS: BY7910000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2018
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-33; 23/24/25-33-50/53
• Safety Statements: 28-36/37-45-60-61; 9-27-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373; H301 + H311 + H331-H373-H410; H301-H311-H331-H373-H410
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A; P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 95%; 96%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C6H2Cl5N

DETAILS

Sigma Aldrich - 46012

Legal Information
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