2-Ethylhexyl chloride
Basic information
- CAS
123-04-6- Standard SMILES
CCCCC(CC)CCl- InChIKey
WLVCBAMXYMWGLJ-UHFFFAOYSA-N- Molecular formula
- C8H17Cl
- Average molar mass
- 148.67 g/mol
- Monoisotopic mass
- 148.1018782
Names & identifiers
- Preferred name
- 2-Ethylhexyl chloride
- IUPAC
- 3-(chloromethyl)heptane
- English name
- 3-(Chloromethyl)heptane
- Molecular formula
- C8H17Cl
- Molecular weight
- 148.67
Names & synonyms
3-(CHLOROMETHYL)HEPTANE123-04-62-Ethylhexyl chlorideHeptane, 3-(chloromethyl)-1-Chloro-2-ethylhexane3-ChloromethylheptaneNSC 8883EINECS 204-594-4BRN 16974561T84ZY4DN7AI3-28590NSC-8883
Show more names
IsooctylchlorideBarchlor(R) 8IUNII:1T84ZY4DN7Isooctyl chloridChloro-iso-octaneTIMTEC-BB SBB0058093-chloromethyl-heptan3-(Chlormethyl)heptan
WLVCBAMXYMWGLJ-UHFFFAOYSA-EC 204-594-44-01-00-00430 (Beilstein Handbook Reference)RefChem:471983204-594-4InChI=1/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3MFCD000189403-(CHLOROMETHYL)-HEPTANE
Database identifiers
- CAS
123-04-6、1230-40-6- PubChem CID
- 31240
- DTXSID
DTXSID40861758- UNII
- 1T84ZY4DN7
- EC Number
- 204-594-4
- Nikkaji
- J44.178C
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 52.5
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP5.2
Physicochemical properties
- Melting point
- -70 °C · -70 °C
- Boiling point
- 166 · 166-168 °C
- Density
- 0.882 · 0.882
- vapor pressure
- 1.5 hPa · 1.5hPa at 20℃
- refractive index
- 1.432 · 1.432-1.436
- Flash point
- 60 °C · 60 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- color
- Clear yellow
- Water Solubility
- 0.0503 g/L · 0.0503 g/L (20 ºC)
- Henry's Law Constant
- 4.5 · 4.5×10-4 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- InChI
- InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P302+P352, P303+P361+P353, P321, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 184 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 3-(chloromethyl)heptane (EC: 204-594-4)
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- MI8760000
- ridadr
- 1993
- hs_code
- 29049095
- risk_code
- 36/37/38-R36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-S37/39-S26
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226-H315-H319
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptane, 3-(chloromethyl)-: ACTIVE
Applications
UsesBarchlor(R) 8I is used as chemical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
4 records
Compound notes
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