CAS 13511-38-1 beta-Chloropivalic acid (HCID 83542)

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Basic information

CAS: 13511-38-1
Standard SMILES: CC(C)(CCl)C(=O)O
InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N
Molecular formula: C5H9ClO2
Average molar mass: 136.58 g/mol
Monoisotopic mass: 136.0291072

Names & identifiers

Preferred name: beta-Chloropivalic acid
IUPAC: 3-chloro-2,2-dimethylpropanoic acid
English name: 3-Chloro-2,2-dimethylpropionic acid
Molecular formula: C5H9ClO2
Molecular weight: 136.58

Names & synonyms

13511-38-13-Chloro-2,2-dimethylpropanoic acid3-Chloro-2,2-dimethylpropionic acidChloropivalic acidbeta-Chloropivalic acidPropanoic acid, 3-chloro-2,2-dimethyl-Chlorotrimethylacetic acid.beta.-Chloropivalic acidPropionic acid, 3-chloro-2,2-dimethyl-NSC 89696H601192X41beta-Chloro-alpha,alpha-dimethylpropionic acid

Show more names

B-CHLOROPIVALIC ACID3-CHLOROPIVALIC ACID3-CHLOROPIVALIC ACID 99%3-Chloropivalic acid,99%3-Chloropivalic Acid >Chlorotrimethylacetic acidB-CHLOROTRIMETHYLACETIC ACID

EINECS 236-848-5NSC-896963-Chloro-2,2-dimethylpropaneoic acidDTXSID0065517CHLORO-2,2-DIMETHYLPROPANOIC ACID, 3-RefChem:567274DTXCID0034302Propionic acid, 3-chloro-2,2-dimethyl-(8CI)

Database identifiers

CAS: 13511-38-1
PubChem CID: 83542
DTXSID: DTXSID0065517
UNII: H601192X41
EC Number: 236-848-5
Nikkaji: J236.438G

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 98

Physicochemical properties

Melting point: 41 · 41-43 °C(lit.)
Boiling point: 215 °C · 215 °C(lit.)
Density: 1.1418 · 1.1418 (rough estimate)
refractive index: 1.4445 · 1.4445 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 4.12 · 4.12±0.10(Predicted)
form: crystals
Appearance: White to off-white Solid
BRN: 1747015 · 1747015
InChI: InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C)(C)CCl
CAS DataBase Reference: 13511 · 13511-38-1(CAS DataBase Reference)
FDA UNII: 601192 X41 · H601192X41
EPA Substance Registry System

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.