CAS 105-48-6 Isopropyl chloroacetate (HCID 7759)

Overview

Isopropyl chloroacetate appears as a clear colorless liquid. Less dense than water. Vapors heavier than air. Used to make other chemicals.

Names & identifiers

Preferred name: Isopropyl chloroacetate
IUPAC: propan-2-yl 2-chloroacetate
English name: Isopropyl chloroacetate
Molecular formula: C5H9ClO2
Molecular weight: 136.58

Names & synonyms

ISOPROPYL CHLOROACETATE105-48-6Chloroacetic acid isopropyl esterAcetic acid, chloro-, 1-methylethyl esterisopropyl 2-chloroacetateAcetic acid, 2-chloro-, 1-methylethyl esterAcetic acid, chloro-, isopropyl esterCCRIS 7748VNJ65NL2TFEINECS 203-301-7NSC 27789AI3-39184

Show more names

ClCH2AKOS BBS-00003849ClCH2C(O)OCH(CH3)2Isopropyl chloroacetIsopropylchloroacetrateISOPROPYL CHORO ACETATEisopropylchloroethanoateIsopropylChloroacetate>Isopropyl 2-chloroacetate

NSC-27789DTXSID6059316RefChem:792162DTXCID30329131-METHYLETHYL MONOCHLOROACETATEAcetic acid, chloro-, isopropyl ester (8CI)203-301-7propan-2-yl 2-chloroacetate

Database identifiers

CAS: 105-48-6
PubChem CID: 7759
DTXSID: DTXSID6059316
UNII: VNJ65NL2TF
EC Number: 203-301-7
Nikkaji: J79.199G

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 80.5

Experimental & physicochemical properties

Chemical ClassesFlammable agents - 3rd degree

SpringerMaterials PropertiesBoiling point

Physical DescriptionIsopropyl chloroacetate appears as a clear colorless liquid. Less dense than water. Vapors heavier than air. Used to make other chemicals.

Physicochemical properties

Boiling point: 149 · 149-150 °C(lit.)
Density: 1.096 g/mL · 1.096 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.419(lit.)
Flash point: 159 °F · 159 °F
form: clear liquid
color: Colorless to Almost colorless
Water Solubility: SLIGHTLY SOLUBLE
InChI: InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
InChIKey: VODRWDBLLGYRJT-UHFFFAOYSA-N
SMILES: C(OC(C)C)(=O)CCl
CAS DataBase Reference: 105 · 105-48-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1-2
FDA UNII: 65 NL2TF · VNJ65NL2TF
NIST Chemistry Reference: Chloroacetic acid isopropyl ester(105-48-6)
EPA Substance Registry System: 1 · Acetic acid, chloro-, 1-methylethyl ester (105-48-6)
Symbol(GHS): 2 · GHS02,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335-H226
Precautionary statements: 501 · P501-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P312-P403+P233-P403+P235-P405
Hazard Codes: T
Risk Statements: 10 · 10-25-36/37/38
Safety Statements: 26 · 26-37/39-45-1/2
RIDADR: 2947 · UN 2947
WGK Germany: 1 · 1
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29154000 · 29154000
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 · 6 items

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationThe 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

Fire Hazards · 2 items

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards · 2 items

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

· Inhalation or contact with material may irritate or burn skin and eyes.

DOT ID and Guide2947 127

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

Safety & protection

Fire FightingExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

Accidental Release Measures · 2 items

· 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 · 2 items

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).

Nonfire Spill ResponseExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

Isolation and Evacuation · 2 items

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

Immediate precautionary measure

Safety data

wgk: 1
tsca: TSCA listed
ridadr: UN 2947
hs_code: 29154000
risk_code: 10-25-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS06
hazard_code: T
safety_code: 26-37/39-45-1/2
hazard_class: 3
packing_group: III
Hazard statements: H301-H315-H319-H335-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)
Precautionary statements: P501-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P312-P403+P233-P403+P235-P405

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetic acid, 2-chloro-, 1-methylethyl ester: ACTIVE

Applications

UsesIsopropyl Chloroacetate is used as a reactant in the design, synthesis, and 3D-QSAR analysis of novel oxadiazolones as protoporphyrinogen oxidase inhibitors.

General DescriptionA clear colorless liquid. Flash point near 60°F. Boiling point near 200°F. Less dense than water. Vapors heavier than air. Used to make other chemicals.