1-Chlorooctane

• CAS: 111-85-3
• Catalog Number: ACM111853
• Category: Alkyl
• Molecular Weight: 148.67g/mol
• Molecular Formula: C8H17Cl
• Description: Liquid
• IUPAC Name: 1-chlorooctane
• Canonical SMILES: CCCCCCCCCl
• InChI: InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
• InChI Key: CNDHHGUSRIZDSL-UHFFFAOYSA-N
• Boiling Point: 181.5 °C;181.5 °C @ 760 MM HG
• Melting Point: -57.8 °C;-57.8 °C
• Flash Point: 158 °F
• Density: 0.8738 @ 20 °C/4 °C
• Solubility: 3.29e-05 M;INSOL IN WATER; VERY SOL IN ALCOHOL, ETHER; SLIGHTLY SOLUBLE IN CARBON TETRACHLORIDE;SOL IN MOST ORG SOLVENTS
• Color/Form: COLORLESS LIQUID
• Complexity: 43.8
• Covalently-Bonded Unit Count: 1
• EC Number: 203-915-5
• Exact Mass: 148.101878g/mol
• Formal Charge: 0
• Hazard Statements: H319
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heat of Vaporization: 12.73 kcal/mol at 25 °C
• Heavy Atom Count: 9
• LogP: Log P= 4.73
• Monoisotopic Mass: 148.101878g/mol
• NSC Number: 5406
• Refractive Index: INDEX OF REFRACTION: 1.4305 @ 20 °C/D
• RIDADR: UN 1993C 3 / PGIII
• Rotatable Bond Count: 6
• Symbol: GHS07
• UNII: E1047328LO
• Vapor Pressure: 0.95 mmHg;0.95 mm Hg at 25 °C
• XLogP3: 4.7

Custom Q&A

What is the PubChem CID for 1-Chlorooctane?

PubChem CID 8142

What is the molecular formula of 1-Chlorooctane?

The molecular formula is C8H17Cl.

What is the molecular weight of 1-Chlorooctane?

The molecular weight is 148.67 g/mol.

What is the IUPAC name of 1-Chlorooctane?

The IUPAC name is 1-chlorooctane.

What is the InChI of 1-Chlorooctane?

The InChI is InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3.

What is the InChIKey of 1-Chlorooctane?

The InChIKey is CNDHHGUSRIZDSL-UHFFFAOYSA-N.

What is the canonical SMILES of 1-Chlorooctane?

The canonical SMILES is CCCCCCCCCl.

What is the CAS number of 1-Chlorooctane?

The CAS number is 111-85-3.

What is the XLogP3 value of 1-Chlorooctane?

The XLogP3 value is 4.7.

Is 1-Chlorooctane a canonicalized compound?

Yes, 1-Chlorooctane is a canonicalized compound.