Carbonic acid, 1,1-dimethylethyl phenyl ester

Einecs 229-601-8 · BUTTPARK 52\11-34 · t-Butyl phenyl carbonate · ert-Butyl phenyl carbonate · tart-Butylphenyl carbonate · TERT-BUTYL PHENYL CARBONATE · (2-tert-butylphenyl) carbonate · (tert-Butoxycarbonyloxy)benzene

https://huagongshe.com/en/chemical/81113

Carbonic acid, 1,1-dimethylethyl phenyl ester molecular structure

Identifiers & Physical Properties

CAS No.	6627-89-0
Molecular formula	C11H14O3
Average molar mass	194.23 g/mol
Monoisotopic mass	194.09429431 g/mol
SMILES	CC(C)(C)OC(=O)Oc1ccccc1
InChIKey	UXWVQHXKKOGTSY-UHFFFAOYSA-N
PubChem CID	81113
EC No.	229-601-8
DTXSID	DTXSID90216471

Chemical & Physical Properties

XLogP	3.1
Topological polar surface area	35.5
Hydrogen bond donors	0
Hydrogen bond acceptors	3
Rotatable bonds	4
Heavy atoms	14
Formal charge	0
Complexity	187
LogP (partition coefficient)	3.02
Boiling point	83 °C/0.6 mmHg (lit.)
Density	1.05 g/mL at 20 °C (lit.)
Refractive index	n20/D 1.480
Flash point	214 °F
Storage conditions	Inert atmosphere,Room Temperature
Solubility	Chloroform (Slightly)Slightly soluble in water.
Physical state	Liquid or Low Melting Solid
Color	Colorless
BRN	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
FDA UNII	DP3JXG8MSN
NIST Chemistry Reference	Carbonic acid 1,1-dimethylethyl ester(6627-89-0)
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H315-H319-H335
GHS precautionary statements	P261-P305+P351+P338
Personal protective equipment (PPE)	Eyeshields, Gloves
Safety statements (S)	23-24/25
Water hazard class (WGK)	3
F	21
Customs code	29209090
Storage class	10 - Combustible liquids

Safety & Regulations

GHS classification	This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH302 (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 Classes and Categories	Acute Tox. 4 (50%)
F	21
Personal protective equipment (PPE)	Eyeshields, Gloves
Water hazard class (WGK)	3
Customs code	29209090
Signal word	Warning
GHS pictogram	GHS07
Safety statements (S)	23-24/25
Storage class	10 - Combustible liquids
GHS hazard statements	H315-H319-H335
GHS precautionary statements	P261-P305+P351+P338

Applications & Uses

Uses

tert-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.