2-(4-Chlorophenyl)-2-methylpropionic acid

HCID 80406

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Basic information

CAS: 6258-30-6
Standard SMILES: CC(C)(C(=O)O)c1ccc(Cl)cc1
InChIKey: SSFDAZXGUKDEAH-UHFFFAOYSA-N
Molecular formula: C10H11ClO2
Average molar mass: 198.64 g/mol
Monoisotopic mass: 198.04475727

Names & identifiers

Preferred name: 2-(4-Chlorophenyl)-2-methylpropionic acid
IUPAC: 2-(4-chlorophenyl)-2-methylpropanoic acid
English name: 4-Chloro-alpha,alpha-dimethylphenylacetic acid
Molecular formula: C10H11ClO2
Molecular weight: 198.65

Names & synonyms

2-(4-Chlorophenyl)-2-methylpropionic acidEINECS 228-392-0RefChem:457356228-392-06258-30-62-(4-Chlorophenyl)-2-methylpropanoic acid4-Chloro-alpha,alpha-dimethylphenylacetic acidMFCD000448142-(p-Chlorophenyl)-2-methylpropionic acid4-Chloro-.alpha.,.alpha.-dimethylphenylacetic acid4-CHLORO-a,a-DImethylpHENYLACETIC ACID4-CHLORO-ALPHA,ALPHA-DIMETHYLPHENYLACETICACID

Show more names

2-(4-chlorophenyl)-2-methylpropanoate4-Chloro-α,α-dimethylphenylaceticacid4-chloro-à,à-dimethylphenylacetic acid4-Chloro-α,α-dimethylphenylacetic acid4-Chloro-α,α-dimethylbenzeneacetic acid4-CHLOROPHENYL-(2',2'-DIMETHYLACETIC ACID)Benzeneacetic acid, 4-chloro-α,α-dimethyl-

p-chlorophenylisobutyric acidSCHEMBL697244TIMTEC-BB SBB003559DTXSID60978155GAA25830SBB003559AKOS005206943BS-28924

Database identifiers

CAS: 6258-30-6
PubChem CID: 80406
DTXSID: DTXSID60978155
EC Number: 228-392-0
Nikkaji: J211.482H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 122 · 122-127 °C
Boiling point: 285.11 °C · 285.11°C (rough estimate)
Density: 1.1698 · 1.1698 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Store at room temperature
pka: 4.26 · 4.26±0.10(Predicted)
Appearance: White to off-white Solid
BRN: 2094056 · 2094056
CAS DataBase Reference: 6258 · 6258-30-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-41-37/38-22
Safety Statements: 37 · 37/39-26-39
WGK Germany: 3 · 3
HS Code: 29163900 · 29163900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.