Basic information
- Standard SMILES
CCCCCCCl- InChIKey
MLRVZFYXUZQSRU-UHFFFAOYSA-N- Molecular formula
- C6H13Cl
- Average molar mass
- 120.62 g/mol
- Monoisotopic mass
- 120.0705781
Overview
Mobil, clear liquid.
Names & identifiers
- Preferred name
- 1-Chlorohexane
- IUPAC
- 1-chlorohexane
- English name
- 1-Chlorohexane
- Molecular formula
- C6H13Cl
- Molecular weight
- 120.62
Names & synonyms
1-CHLOROHEXANE544-10-5Hexyl chloriden-Hexyl chlorideHexane, 1-chloro-R5L7I6O9NWDTXSID1060265RefChem:907550DTXCID7041704208-859-5Chlorohexane1-Chloro-hexane
Show more names
1-ChlorhexanorohexaneHexylchloridn-HexylchloridN-Chlorohexane1-chloro-hexanChlorine hexane
MFCD00001018Hexane, chloro-UNII-R5L7I6O9NWhexylchloridehexylchoride1-Hexyl chlorideEINECS 208-859-5normal-Hexyl chloride
Database identifiers
- CAS
25495-90-3、544-10-5、70776-07-7- PubChem CID
- 10992
- DTXSID
DTXSID1060265- ChEMBL
CHEMBL156095- UNII
- R5L7I6O9NW
- EC Number
- 208-859-5
- Nikkaji
- J2.647F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 27.4
Experimental & physicochemical properties
Chemical Classes
Other Classes -> Halogenated Aliphatics, Saturated
Flammable agents - 3rd degree
SpringerMaterials PropertiesBoiling point
Flash Point95 °F (NFPA, 2010)
Vapor Pressure9.37 [mmHg]
Physical Description
Mobil, clear liquid.
Mobile liquid; [Merck Index]
Physicochemical properties
- Melting point
- -94 °C · -94 °C (lit.)
- Boiling point
- 133 · 133-134 °C (lit.)
- Density
- 0.879 g/mL · 0.879 g/mL at 25 °C (lit.)
- vapor pressure
- 53 hPa · 53 hPa (55 °C)
- refractive index
- 20 · n20/D 1.419(lit.)
- Flash point
- 80 °F · 80 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- water: insoluble(lit.)
- form
- Liquid
- color
- Clear yellow
- explosive limit
- 1 · 1.0-9.6%(V)
- Water Solubility
- water: insoluble(lit.)
- Merck
- 14 · 14,2144
- BRN
- 1731289 · 1731289
- Henry's Law Constant
- 3.1 · 3.1×10-4 mol/(m3Pa) at 25℃, Li et al. (1993)
- Dielectric constant
- 5.82 · 5.8200000000000003
- Stability
- Stable. Flammable. Incompatible with strong oxidizing agents, strong bases.
- InChI
- 1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
- InChIKey
- MLRVZFYXUZQSRU-UHFFFAOYSA-N
- SMILES
- CCCCCCCl
- LogP
- 3.54 at · 3.54 at 25℃
- CAS DataBase Reference
- 544 · 544-10-5(CAS DataBase Reference)
- FDA UNII
- 5 L7I6O9NW · R5L7I6O9NW
- NIST Chemistry Reference
- 1 · Hexane, 1-chloro-(544-10-5)
- EPA Substance Registry System
- 1 · 1-Chlorohexane (544-10-5)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,N
- Risk Statements
- 10 · 10-37-20/21-50/53
- Safety Statements
- 23 · 23-24/25-16-61-60
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 1 · 1
- Autoignition Temperature
- 225 °C · 225 °C
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29031980 · 29031980
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Toxicity
- 50 orally · LD50 orally in Rabbit: 7000 mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 181 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexane, 1-chloro-
Status: Active Update: 23-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11661
1-Chlorohexane: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelCombustible Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Hazards SummaryAn irritant; [Alfa Aesar MSDS] See 1,6-Dichlorohexane and n-Butyl chloride.
Reactive GroupHalogenated Organic Compounds
Reactivity AlertsHighly Flammable
Reactivity Profile
Halogenated aliphatic compounds, such as 1-CHLOROHEXANE, are moderately or very reactive. Halogenated organics generally become less reactive as more of their hydrogen atoms are replaced with halogen atoms. Materials in this group may be incompatible with strong oxidizing and reducing agents. Also, they may be incompatible with many amines, nitrides, azo/diazo compounds, alkali metals, and epoxides.
DOT Hazard Classification
1-Chlorohexane
Marine pollutant
normal-Hexyl chloride
Marine pollutant
Air and Water ReactionsHighly flammable. Vapors may form explosive mixtures with air.
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flammable agents - 3rd degree
Safety & protection
Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
First AidExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29031980
- Toxicity
- LD50 orally in Rabbit: 7000 mg/kg
- risk_code
- 10-37-20/21-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,N
- safety_code
- 23-24/25-16-61-60
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H315-H319-H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 3
- Autoignition Temperature
- 225 °C
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Chemistry & industry
Uses & manufacturing
UsesUsed as an intermediate; [ExPub: EPA - TSCATS] Used to make fine chemicals; [ExPub: ECHA REACH Registrations]
General Manufacturing InformationHexane, 1-chloro-: ACTIVE
Applications
UsesHydrodechlorination of vapours of chlorobenzene and 1-chlorohexane using Ni, Fe, W, Ni-Mo, Pt and Pd on activated carbon or on Al2O3 (catalyst) has been studied. Titanium silicalite catalyzed oxidation of 1-chlorohexane with hydrogen peroxide has been studied.
General DescriptionMobil, clear liquid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
22 records
Linked notes
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