CAS 22421-97-2 Methyl 2-chloro-2-methylpropanoate (HCID 211144)

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Basic information

CAS: 22421-97-2
Standard SMILES: COC(=O)C(C)(C)Cl
InChIKey: GJWBUVKJZQLZNB-UHFFFAOYSA-N
Molecular formula: C5H9ClO2
Average molar mass: 136.58 g/mol
Monoisotopic mass: 136.02910721

Names & identifiers

Preferred name: Methyl 2-chloro-2-methylpropanoate
IUPAC: methyl 2-chloro-2-methylpropanoate
English name: Propanoic acid,2-chloro-2-methyl-, methyl ester
Molecular formula: C5H9ClO2
Molecular weight: 136.58

Names & synonyms

Methyl 2-chloro-2-methylpropanoateMethyl 2-chloroisobutyrateRefChem:814272844-602-922421-97-2Propanoic acid, 2-chloro-2-methyl-, methyl ester2-chloro-2-methyl-propionic acid methyl esterMethyl alpha-chloroisobutyrateTL 39BRN 1746610Propionic acid, 2-chloro-2-methyl-, methyl esterPropanoic acid,2-chloro-2-methyl-, methyl ester

Show more names

4-02-00-00859 (Beilstein Handbook Reference)SCHEMBL677960SCHEMBL7669946DTXSID30176949GJWBUVKJZQLZNB-UHFFFAOYSA-NMethyl2-chloro-2-methylpropanoateMFCD01697507AKOS026742865

Database identifiers

CAS: 22421-97-2
PubChem CID: 211144
DTXSID: DTXSID30176949
EC Number: 844-602-9
Nikkaji: J578.841B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 98.6

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 150 °C · 150 °C
Boiling point: 181.12 °C · 181.12°C (rough estimate)
Density: 1.0883 · 1.0883
refractive index: 1.4122 · 1.4122
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 319 · H319-H226-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS02,GHS07
Hazard statements: H319-H226-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362