1-Chloro-4-tert-butoxybenzene

HCID 140458

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Basic information

CAS: 18995-35-2
Standard SMILES: CC(C)(C)Oc1ccc(Cl)cc1
InChIKey: NEJWTQIEQDHWTR-UHFFFAOYSA-N
Molecular formula: C10H13ClO
Average molar mass: 184.66 g/mol
Monoisotopic mass: 184.06549272

Names & identifiers

Preferred name: 1-Chloro-4-tert-butoxybenzene
IUPAC: 1-chloro-4-[(2-methylpropan-2-yl)oxy]benzene
English name: 1-tert-Butoxy-4-chlorobenzene
Molecular formula: C10H13ClO
Molecular weight: 184.66

Names & synonyms

18995-35-21-Chloro-4-tert-butoxybenzeneDTXSID20172430RefChem:1055264DTXCID70949211-(tert-Butoxy)-4-chlorobenzene1-tert-Butoxy-4-chlorobenzene4-chloro-1-tert-butoxybenzeneBenzene, 1-chloro-4-(1,1-dimethylethoxy)-1-chloro-4-[(2-methylpropan-2-yl)oxy]benzeneMFCD04038411tert-Butyl 4-Chlorophenyl Ether

Show more names

Afatinib Impurity 153Metoprolol Impurity 39p-t-Buthoxychlorobenzene2-(4-CHLORO PHENOXY)TERT BUTYL2-(4-CHLORO PHENOXY)TERT BUTANE

4-t-butoxychlorobenzene4-t-butoxy chlorobenzene4-tert-butoxychlorobenzene4-tert-butoxyphenyl chlorideAC-19744AS-40427SY054826Metoprolol Impurity 20

Database identifiers

CAS: 18995-35-2
PubChem CID: 140458
DTXSID: DTXSID20172430
UNII: 42VP256VB9
Nikkaji: J672.946K

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 131

Physicochemical properties

Boiling point: 102 · 102-104 °C(Press: 10 Torr)
Density: 1.055 · 1.055±0.06 g/cm3(Predicted)
refractive index: 1.504 · 1.5040-1.5080
storage temp.: 2 · Storage temp. 2-8°C
form: clear liquid
color: Colorless to Almost colorless
InChI: InChI=1S/C10H13ClO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKey: NEJWTQIEQDHWTR-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C(OC(C)(C)C)C=C1
CAS DataBase Reference: 18995 · 18995-35-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2909309090 · 2909309090

Safety & regulation

Safety data

hs_code: 2909309090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses1-tert-Butoxy-4-chlorobenzene is used in silico prediction of drug-induced myelotoxicity by using Naive Bayes method, reagent for the preparation of p-tert-butoxystyrene as intermediate for drug, agrochemicals and monomers.