1,1,1,2,2,3,3-heptachloropropane

• ChemBase ID: 149661
• Molecular Formular: C3HCl7
• Molecular Mass: 285.21104
• Monoisotopic Mass: 281.78979379
• SMILES: C(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl
• Canonical SMILES: ClC(C(C(Cl)(Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C3HCl7/c4-1(5)2(6,7)3(8,9)10/h1H
• InChIKey: YFIIENAGGCUHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptachloropropane
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptachloropropane
• Synonyms: 1,1,1,2,2,3,3-Heptachloropropane; 1,1,1,2,2,3,3-七氯丙烷

Database IDs

• CAS Number: 594-89-8
• EC Number: 209-856-1
• MDL Number: MFCD00000847
• Beilstein Number: 1748917
• PubChem SID: 162243824; 24855580
• PubChem CID: 11677

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.647368
• LogD (pH = 7.4): 4.647368
• Log P: 4.647368
• Molar Refractivity: 50.8259 cm^3
• Polarizability: 19.82082 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-30 °C(lit.)
• Boiling Point: 165-166 °C/90 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: C2Cl5CHCl2

DETAILS

Sigma Aldrich - 257311

Packaging
25 g in glass bottle

Sigma Aldrich - 36556

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH