2-Chloro-2-methylpropanoic acid

HCID 68987
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Basic information

CAS
594-58-1
Standard SMILES
CC(C)(Cl)C(=O)O
InChIKey
MYCXCBCDXVFXNE-UHFFFAOYSA-N
Molecular formula
C4H7ClO2
Average molar mass
122.55 g/mol
Monoisotopic mass
122.01345714

Overview

structure in first source

Names & identifiers

Preferred name
2-Chloro-2-methylpropanoic acid
IUPAC
2-chloro-2-methylpropanoic acid
English name
2-chloro-2-methylpropionic acid
Molecular formula
C4H7ClO2
Molecular weight
122.55

Names & synonyms

2-chloro-2-methylpropanoic acid594-58-12-Chloro-2-methylpropionic acidVA5DA6ETV5DTXSID00208125RefChem:86152DTXCID20130616209-846-72-chloro-2-methyl-propionic acidMFCD002099602-chloro-2-methyl-propanoic acidPropanoic acid,2-chloro-2-methyl-
Show more names
2-Chloroisobutyric acid
chloroisobutyric acidEINECS 209-846-7Propanoic acid, 2-chloro-2-methyl-UNII-VA5DA6ETV5SCHEMBL3013232-chloro-2-methylpropanoicacidSCHEMBL6971031SCHEMBL7663313

Database identifiers

CAS
594-58-1
PubChem CID
68987
DTXSID
DTXSID00208125
UNII
VA5DA6ETV5
EC Number
209-846-7
Nikkaji
J470G

Properties

Computed structural properties

XLogP
1
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
7

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point
31 °C · 31°C
Boiling point
153.15 °C · 153.15°C (rough estimate)
Density
1.179 · 1.1790
refractive index
1.45 · 1.4500
storage temp.
2 · Storage temp. 2-8°C
pka
1 · pK1: 2.975 (25°C)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, 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 CategoriesAcute Tox. 4 (100%)

Safety data

Signal word
Danger
Symbol(GHS)
GHS05,GHS07
Hazard statements
H302-H315-H318-H332-H412
Precautionary statements
P261-P264-P270-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P501

Chemistry & industry

Applications

Uses2-Chloro-2-methylpropanoic Acid is used in preparation of substituted Thiophenyluracils and Salts as herbicidal agents.

Suppliers10 total

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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