CAS 154477-54-0 Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate (HCID 10062338)

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Basic information

CAS: 154477-54-0
Standard SMILES: COC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIKey: ULWORPZJUIFPIC-UHFFFAOYSA-N
Molecular formula: C15H19ClO3
Average molar mass: 282.76 g/mol
Monoisotopic mass: 282.1022722

Names & identifiers

Preferred name: Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate
IUPAC: methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
English name: Methyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate
Molecular formula: C15H19ClO3
Molecular weight: 282.76

Names & synonyms

154477-54-0Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetateRefChem:1089440Methyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoatemethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoateMFCD09031254Methyl 4-(4-chloro-1-oxobutyl)-alfa,alfa-dimethylbenzene acetateFexofenadine Impurity 134-(4-Chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetic Acid Methyl Estermethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylphenylacetate2-[4-(4-Chloro-butyryl)-phenyl]-2-methyl-propionic acid methyl ester4-(4-Chloro-1-oxobutyl)-a,a-dimethylbenzeneacetic Acid Methyl Ester

Show more names

Fex 9Chloro CompoundFexofenadine Impurity 11Fexofenadine EP Impurity HMethyl-4-(4-chloro-1-oxobutyl)-alphaMETHYL2-(4-(4-CHLOROBUTANOYL)-2- METHYLPROPANOTEMethyl4-(4-chlorobutanoyl)-α,α-dimethylphenylacetate2-[4-(4-chloro-1-butyryl) phenyl] -2-methyl propionate

ULWORPZJUIFPIC-UHFFFAOYSA-NMethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-propanoateBB452BB5J7SCHEMBL1502354DTXSID20435032Methyl 2-[4-(4-Chlorobutyryl)phenyl]-2-methylpropanoate2-[4-(4-Chlorobutyryl)phenyl]-2-methylpropionic acid methyl esterAKOS015890024

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 19
Formal charge: 0
Complexity: 317

Physicochemical properties

Boiling point: 396.5 · 396.5±32.0 °C(Predicted)
Density: 1.121 · 1.121
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless
Major Application: pharmaceutical small molecule
InChI: InChI=1S/C15H19ClO3/c1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16/h6-9H,4-5,10H2,1-3H3
InChIKey: ULWORPZJUIFPIC-UHFFFAOYSA-N
SMILES: C(C)(C)(C1=CC=C(C=C1)C(CCCCl)=O)C(OC)=O
CAS DataBase Reference: 154477 · 154477-54-0(CAS DataBase Reference)
FDA UNII: 452 BB5J7 · BB452BB5J7
UNSPSC Code: 12352200 · 12352200
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 2915601990
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesFexofenadine intermediate. Antihistaminic and antiallergic agent

Uses4-(4-Chloro-1-oxobutyl)-α,α-dimethylbenzeneacetic Acid Methyl Ester is a fexofenadine (F322490) intermediate. Antihistaminic and antiallergic agent.