Basic information
- Standard SMILES
CC(C)C(=O)Cl- InChIKey
DGMOBVGABMBZSB-UHFFFAOYSA-N- Molecular formula
- C4H7ClO
- Average molar mass
- 106.55 g/mol
- Monoisotopic mass
- 106.01854252
Overview
Isobutyryl chloride appears as a colorless liquid. Irritates skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.
Names & identifiers
- Preferred name
- Isobutyryl chloride
- IUPAC
- 2-methylpropanoyl chloride
- English name
- Isobutyryl chloride
- Molecular formula
- C4H7ClO
- Molecular weight
- 106.55
Names & synonyms
Isobutyryl chloride79-30-12-Methylpropanoyl chlorideIsobutanoyl chloridePROPANOYL CHLORIDE, 2-METHYL-DTXSID0052542isopropanecarbonyl chloridei-butyryl chlorideEINECS 201-194-1UN23952-methylpropanoic acid chloride6617F0VJZC
Show more names
isobutyrylIBCLISOBUTANOYLCHLORIDEIsoburyryl chloride2-METHYLPROPIONYL CHLORIDEISOBUTRYL CHLORIDElsobutyryl chlorideISOBUTYROYL CHLORIDE
2,2-dimethylacetyl chlorideUNII-6617F0VJZCDTXCID70311152-PROPYLCARBONYL CHLORIDEEC 201-194-1UN 23952methylpropanoyl chloride2methylpropionyl chloride
Database identifiers
- CAS
79-30-1- PubChem CID
- 62325
- DTXSID
DTXSID0052542- UNII
- 6617F0VJZC
- EC Number
- 201-194-1
- Nikkaji
- J3.839C
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 58.6
Experimental & physicochemical properties
Chemical Classes
Toxic Gases & Vapors -> Acid Halides
Flammable agents - 3rd degree
SpringerMaterials PropertiesSchoenflies notation
Physical Description
Isobutyryl chloride appears as a colorless liquid. Irritates skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.
Liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -90 °C · -90 °C (lit.)
- Boiling point
- 91 · 91-93 °C (lit.)
- Density
- 1.017 g/mL · 1.017 g/mL at 25 °C (lit.)
- vapor pressure
- 0.07 mm · 0.07 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.407(lit.)
- Flash point
- 34 °F · 34 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Miscible with chloroform, glacial acetic acid, ether, toluene, methylene chloride and benzene.
- form
- Liquid
- color
- Clear
- Odor
- Stench
- PH
- 7 · <7 (H2O)
- explosive limit
- 2.1 · 2.1-8.2%(V)
- Water Solubility
- Reacts
- Sensitive
- Moisture Sensitive
- BRN
- 605393 · 605393
- InChI
- 1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3
- InChIKey
- DGMOBVGABMBZSB-UHFFFAOYSA-N
- SMILES
- CC(C)C(Cl)=O
- CAS DataBase Reference
- 79 · 79-30-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6617 F0VJZC · 6617F0VJZC
- NIST Chemistry Reference
- 2 · 2-Methylpropanoyl chloride(79-30-1)
- EPA Substance Registry System
- 2 · Propanoyl chloride, 2-methyl- (79-30-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 330 · H330-H302-H314-H225-H290
- Precautionary statements
- 501 · P501-P270-P240-P260-P210-P233-P234-P243-P241-P242-P271-P264-P280-P284-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P406-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,C,T
- Risk Statements
- 11 · 11-35-23
- Safety Statements
- 16 · 16-23-26-36-45-36/37/39-28A
- RIDADR
- 2395 · UN 2395
- WGK Germany
- 1 · 1
- RTECS
- 3944000 · UC3944000
- F
- 13 · 13
- Autoignition Temperature
- 325 °C · 325 °C
- Hazard Note
- Highly Flammable/Corrosive/Moisture Sensitive
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29147090 · 29147090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Skin · Flam. Liq. 2Skin Corr. 1A
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P234, P240, P241, P242, P243, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)
Hazard information
Hazards IdentificationWater-reactive material (WR)
Regulatory Information
Status: Active Update: 20-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13467
Isobutyryl chloride: 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 LabelFlammable Liquid Corrosive
Fire Hazards
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.
Hazards Summary
A severe eye irritant; Causes focal lung fibrosis and acute pulmonary edema in inhalation lethal-concentration studies of rats; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
DOT ID and Guide2395 155
Reactive GroupAcyl Halides, Sulfonyl Halides, and Chloroformates
Reactivity AlertsHighly Flammable
Reactivity Profile
ISOBUTYRYL CHLORIDE is water reactive. Incompatible with strong oxidizing agents, alcohols, bases (including amines). May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].
DOT Hazard Classification
Isobutyryl chloride
UN2395
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Air and Water ReactionsHighly flammable. Produces corrosive toxic fumes containing HCl on contact with moist air. Decomposes in water.
Safety & protection
Fire FightingExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
General First Aid:
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].
Nonfire Spill ResponseExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Isolation and Evacuation
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Immediate precautionary measure
When spilled in water
When spilled in water
Toxic-by-Inhalation (TIH) GasHCl - when spill Isobutyryl chloride into water.
Personal Protective Equipment (PPE)Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Emergency Response Planning Guidelines· Note: Most foams will react with the material and release corrosive/toxic gases.
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Toxicity DataLCLo (rat) = 11,600 mg/m3/4hr
Safety data
- F
- 13
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UC3944000
- ridadr
- UN 2395
- hs_code
- 29159080
- risk_code
- 11-35-23
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS06
- hazard_code
- F,C,T
- hazard_note
- Highly Flammable/Corrosive/Moisture Sensitive
- safety_code
- 16-23-26-36-45-36/37/39-28A
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H330-H302-H314-H225-H290
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 2Skin Corr. 1A
- Autoignition Temperature
- 325 °C
- Precautionary statements
- P501-P270-P240-P260-P210-P233-P234-P243-P241-P242-P271-P264-P280-P284-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P406-P405
Chemistry & industry
Uses & manufacturing
UsesToxic Gas from Spilling Chemical in Water [Category: Other]
General Manufacturing InformationPropanoyl chloride, 2-methyl-: ACTIVE
Applications
UsesUsually used in the synthesis of fully isobutyramide terminated hyperbranched polyethylenimines,the separation and identification of shikonin and its ester derivatives in the root epidermis of Echium italicum.
UsesIsobutyryl chloride is used in the preparation of fully isobutyramide terminated hyperbranched polyethylenimines. It plays an important role in the separation and identification of shikonin and its ester derivatives in the root epidermis of Echium italicum L. It acts as an acylating agent for the ketimine derivatives of alfa-amino esters, nucleosides and pyrroles. Further, it is used in the preparation of organic peroxides. In addition to this, it is used as an intermediate for dyes, textile auxiliaries and peroxide compounds.
General DescriptionA colorless liquid. Flash point near 50°F. Irritates skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.
Upstream & downstream products
Upstream raw materials
Downstream products
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