1,9-dichlorononane

• ChemBase ID: 137756
• Molecular Formular: C9H18Cl2
• Molecular Mass: 197.14522
• Monoisotopic Mass: 196.07855594
• SMILES: C(CCCCCl)CCCCCl
• Canonical SMILES: ClCCCCCCCCCCl
• InChI: InChI=1S/C9H18Cl2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2
• InChIKey: JMGRNJZUQCEJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dichlorononane
• IUPAC Traditional name: nonane, 1,9-dichloro-
• Synonyms: 1,9-Dichlorononane; 1,9-Dichlorononane; 1,9-二氯壬烷

Database IDs

• CAS Number: 821-99-8
• EC Number: 212-484-2
• MDL Number: MFCD00001024
• PubChem SID: 162232017
• PubChem CID: 13191

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.30067
• LogD (pH = 7.4): 4.30067
• Log P: 4.30067
• Molar Refractivity: 53.1706 cm^3
• Polarizability: 20.944693 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 258-262 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.091 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4599(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: Cl(CH2)9Cl