CAS 6627-89-0 Carbonic acid, 1,1-dimethylethyl phenyl ester (HCID 81113)

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Basic information

CAS: 6627-89-0
Standard SMILES: CC(C)(C)OC(=O)Oc1ccccc1
InChIKey: UXWVQHXKKOGTSY-UHFFFAOYSA-N
Molecular formula: C11H14O3
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.09429431

Overview

structure in first source

Names & identifiers

Preferred name: Carbonic acid, 1,1-dimethylethyl phenyl ester
IUPAC: tert-butyl phenyl carbonate
English name: tert-Butyl phenyl carbonate
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

tert-Butyl phenyl carbonate6627-89-0Carbonic acid, 1,1-dimethylethyl phenyl esterDP3JXG8MSNNSC-60248DTXSID90216471RefChem:188220DTXCID90138962229-601-8t-Butyl phenyl carbonatetert-ButylphenylcarbonateMFCD00008804

Show more names

BUTTPARK 52\11-34tart-Butylphenyl carbonate(2-tert-butylphenyl) carbonate(tert-Butoxycarbonyloxy)benzenetert-Butyl phenyl carbonate 98%tert-Butyl Phenyl Carbonate >

EINECS 229-601-8UXWVQHXKKOGTSY-UHFFFAOYSA-tert-Butyl phenyl carbonate, 98%CS-W010657AC-6298SY012265B3590ert-Butyl phenyl carbonate

Database identifiers

CAS: 6627-89-0
PubChem CID: 81113
DTXSID: DTXSID90216471
UNII: DP3JXG8MSN
EC Number: 229-601-8
Nikkaji: J149.825H

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 187

Experimental & physicochemical properties

LogP3.02

Physicochemical properties

Boiling point: 83 °C/0.6 · 83 °C/0.6 mmHg (lit.)
Density: 1.05 g/mL · 1.05 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.480
Flash point: 214 °F · 214 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly)
form: Liquid or Low Melting Solid
color: Colorless
Water Solubility: Slightly soluble in water.
BRN: 2361602 · 2361602
InChI: 1S/C11H14O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey: UXWVQHXKKOGTSY-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)Oc1ccccc1

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

F: 21
PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29209090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Usestert-Butyl phenyl carbonate is used in determination of octanol-water partition coefficients by microemulsion electrokinetic chromatography. It is also used in the synthesis of 2-nitroindoles and as a reagent for mono-Boc protection of α,ω-diamines.