3-Chloro-2,2-dimethylpropionic acid

CAT: 0024-sc-226005Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-226005Size:5 g

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CAS Number

13511-38-1

Chemical Information

beta-Chloropivalic acid

CAS Number	13511-38-1
PubChem CID	83542
IUPAC Name	3-chloro-2,2-dimethylpropanoic acid
Molecular Formula	C5H9ClO2
Molecular Weight	136.58
XLogP	1.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	98

SMILES

CC(C)(CCl)C(=O)O

InChI

InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)

InChIKey

YBJGQSNSAWZZHL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13511-38-1

CID: 83542

Formula: C5H9ClO2

MW: 136.58

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	136.58
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	136.0291072
Monoisotopic Mass	136.0291072
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	98.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-225965	3-Bromo-2,2-dimethylpropionic acid
sc-276256	3-Hydroxy-2,2-dimethylpropionic acid
sc-283302	2,2-Dimethylpropionic acid hydrazide
sc-231948	3,3,3-Trifluoro-2,2-dimethylpropionic acid
sc-266548	3-Chloro-2-fluorophenylacetic acid
sc-238513	3-Chloro-2-methoxybenzoic acid
sc-254453	3-Chloro-2-methylbenzoic acid
sc-251727	2-Chloro-3-quinolineboronic acid
sc-287944A	2-Chloro-3-fluorophenylboronic acid
sc-225999	3-Chloro-2-fluorobenzoic acid

Catalog	Name
424872-01	3-Chloro-2,2-dimethylpropionic acid
OR938856-01	3-Bromo-2,2-dimethylpropionic acid
419362-01	2,2-Dimethylpropionic acid hydrazide
abx181855-01	3,3,3-Trifluoro-2,2-dimethylpropionic acid
TRC-C585795-500MG	2-Chloro-3-hydroxybenzoic Acid
FC12112-01	3-Chloro-2-nitrobenzoic acid
PBC04245-01	2-Chloro-3-formylisonicotinic acid
270223-01	2-Chloro-3-nitrobenzoic acid
269348-01	2-Chloro-3-methylbenzoic acid
424864-01	3-Chloro-2-methylphenylboronic acid