Basic information
- Standard SMILES
CC(C)CCl- InChIKey
QTBFPMKWQKYFLR-UHFFFAOYSA-N- Molecular formula
- C4H9Cl
- Average molar mass
- 92.57 g/mol
- Monoisotopic mass
- 92.03927797
Names & identifiers
- Preferred name
- Isobutyl chloride
- IUPAC
- 1-chloro-2-methylpropane
- English name
- 1-Chloro-2-methylpropane
- Molecular formula
- C4H9Cl
- Molecular weight
- 92.57
Names & synonyms
1-Chloro-2-methylpropaneISOBUTYL CHLORIDEPropane, 1-chloro-2-methyl-iso-C4H9ClUNII-95E08D17M7EINECS 208-157-995E08D17M72-CHLOROMETHYLPROPANE2-METHYLPROPYL CHLORIDEISOBUTYL CHLORIDE [MI]DTXSID40601532-METHYL-1-CHLOROPROPANE
Show more names
3-CHLORO-2-METHYLPROPANEChloroisobutaneIsobutylchlorid1-CHLOROISOBUTANEiso-Chloro-butaneChloro-2-MethylpropCHLORO-2-METHYLPROPANE
UN11271Chloro2methylpropanePropane, 1chloro2methylRefChem:149078DTXCID7040996QTBFPMKWQKYFLR-UHFFFAOYSA-N513-36-01-chloro-2-methyl-propane
Database identifiers
- CAS
513-36-0- PubChem CID
- 10554
- DTXSID
DTXSID4060153- ChEMBL
CHEMBL160966- UNII
- 95E08D17M7
- EC Number
- 208-157-9
- Nikkaji
- J2.619K
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 17.6
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 3rd degree
SolventsSolvents -> Chlorinated Aliphatics
SpringerMaterials PropertiesSchoenflies notation
LogP2.39
Density
Relative density (water = 1): 0.9
0.881 @ 20°C
SolubilitySolubility in water: none
Flash Point-10 °C
Boiling Point
69 °C
68.8 °C @760 [mm Hg]
Melting Point-131 °C
Vapor DensityRelative vapor density (air = 1): 3.2
Vapor Pressure150.0 [mmHg]
Physical Description
Colorless liquid; [ICSC]
COLOURLESS LIQUID.
Physicochemical properties
- Melting point
- -131 °C · -131 °C (lit.)
- Boiling point
- 68 · 68-69 °C (lit.)
- Density
- 0.883 g/mL · 0.883 g/mL at 25 °C (lit.)
- vapor pressure
- 161 hPa · 161 hPa (20 °C)
- refractive index
- 20 · n20/D 1.398(lit.)
- Flash point
- 70 °F · 70 °F
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: insoluble
- form
- Liquid
- color
- Colorless to Almost colorless
- explosive limit
- 2 · 2.0-8.8%(V)
- Water Solubility
- 28 mg/l · 28 mg/l (20 ºC)
- Merck
- 14 · 14,5138
- BRN
- 635650 · 635650
- Henry's Law Constant
- 8.3 · 8.3×10-3 mol/(m3Pa) at 25℃, Mackay and Shiu (1981)
- Dielectric constant
- 7.1 · 7.1(20℃)
- InChI
- 1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3
- InChIKey
- QTBFPMKWQKYFLR-UHFFFAOYSA-N
- SMILES
- CC(C)CCl
- Surface tension
- 22.31 mN/m · 22.31mN/m at 293.15K
- CAS DataBase Reference
- 513 · 513-36-0(CAS DataBase Reference)
- FDA UNII
- 95 E08D17M7 · 95E08D17M7
- NIST Chemistry Reference
- 1 · Propane, 1-chloro-2-methyl-(513-36-0)
- EPA Substance Registry System
- 1 · Propane, 1-chloro-2-methyl- (513-36-0)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F
- Risk Statements
- 11 · 11
- Safety Statements
- 16 · 16-9-33-29
- RIDADR
- 1127 · UN 1127 3/PG 2
- WGK Germany
- 3 · 3
- Autoignition Temperature
- 395 °C · 395 °C
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29031990 · 29031990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Flam. Liq. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.2% (2 of 165) of reports.
Danger
H225 (98.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 165 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propane, 1-chloro-2-methyl-
Status: Active Update: 13-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/20738
1-Chloro-2-methylpropane: 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.)
Fire HazardsHighly flammable. Gives off irritating or toxic fumes (or gases) in a fire. Vapour/air mixtures are explosive.
Hazards SummaryNo listed effects of short-term or long-term exposure; [ICSC] An irritant; [Alfa Aesar MSDS] See n-Butyl chloride.
UN ClassificationUN Hazard Class: 3; UN Pack Group: II
Chemical DangersDecomposes on burning. This produces toxic and corrosive fumes including hydrogen chloride (see ICSC 0163) and phosgene (see ICSC 0007). Reacts violently with strong oxidants and powdered metals. This generates fire and explosion hazard.
Physical DangersThe vapour is heavier than air and may travel along the ground; distant ignition possible. As a result of flow, agitation, etc., electrostatic charges can be generated.
Hazard Classes and Categories
Flam. Liq. 2 (98.8%)
Flammable agents - 3rd degree
Lower Explosive Limit (LEL)20000 [ppm]
Explosive Limits and PotentialExplosive limits , vol% in air: 2.0-8.8
Safety & protection
Fire FightingUse powder, AFFF, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest.
Remove contaminated clothes. Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .
Safe StorageFireproof. Separated from powdered metals and strong oxidants.
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Do NOT wash away into sewer. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire Prevention
NO open flames, NO sparks and NO smoking. Closed system, ventilation, explosion-proof electrical equipment and lighting. Prevent build-up of electrostatic charges (e.g., by grounding). Do NOT use compressed air for filling, discharging, or handling.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation, local exhaust or breathing protection.
Protective Action Criteria (PAC)
6.0 [ppm]
25 [ppm]
340 [ppm]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1127 3/PG 2
- hs_code
- 29031990
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F
- safety_code
- 16-9-33-29
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 2
- Autoignition Temperature
- 395 °C
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropane, 1-chloro-2-methyl-: ACTIVE
Applications
Uses1-Chloro-2-methylpropane is used to prepare an organometllic compound, isobutyllithium by reacting with lithium using petroleum ether as a solvent.
General DescriptionThe gas-solid virial co-effiicent of 1-chloro-2-methylpropane was determined. The infrared and Raman spectra of 1-chloro-2-methylpropane was studied.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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