(1S,7R)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene

• ChemBase ID: 156368
• Molecular Formular: C10H5Cl7
• Molecular Mass: 373.3177
• Monoisotopic Mass: 369.82109392
• SMILES: C1=CC(C2C1[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1C=CC2C1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H/t3?,4?,5?,8-,9+/m0/s1
• InChIKey: FRCCEHPWNOQAEU-ACYKITACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,7R)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0^2,^6]deca-3,8-diene
• IUPAC Traditional name: agroceres
• Synonyms: Heptachlor solution; 七氯 溶液

Database IDs

• CAS Number: 76-44-8
• EC Number: 208-759-1; 200-659-6
• MDL Number: MFCD00213497
• PubChem SID: 24862671; 24872205; 24872337; 162250506; 24864974
• PubChem CID: 11954022

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7842917
• LogD (pH = 7.4): 4.7842917
• Log P: 4.7842917
• Molar Refractivity: 76.9295 cm^3
• Polarizability: 29.75074 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 1262
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-51/53; 11-38-50/53-65-67
• Safety Statements: 16-36/37-45-61; 7-16-36/37-45; 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H411; H304-H315-H336-H410
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 1262 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol; 1000 μg/mL in methanol; 20 μg/mL in methanol; 200 μg/mL in isooctane
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 10 mL
• Suitability: suitable for D4947 per ASTM
• Feature: standard type calibration

DETAILS

Sigma Aldrich - 31211

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

Sigma Aldrich - 36657

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