4-Nitrophenyl trimethylacetate - CAS 4195-17-9

Name: 4-Nitrophenyl trimethylacetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB024996
Product Name:	4-Nitrophenyl trimethylacetate
CAS:	4195-17-9
Synonyms:	Propanoic acid, 2,2-dimethyl-, 4-nitrophenyl ester; 4-Nitrophenyl 2,2-dimethylpropanoate; Pivalic acid, p-nitrophenyl ester; 4-Nitrophenyl pivalate; NSC 254048; p-Nitrophenyl pivalate; p-Nitrophenyl trimethylacetate; Pivalic acid 4-nitrophenyl ester; Trimethylacetic acid p-nitrophenyl ester

Technical Data

IUPAC Name:	(4-nitrophenyl) 2,2-dimethylpropanoate
Molecular Weight:	223.23
Molecular Formula:	C11H13NO4
Canonical SMILES:	CC(C)(C)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C11H13NO4/c1-11(2,3)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3
InChI Key:	QADVJDGFQGNSIF-UHFFFAOYSA-N
Boiling Point:	323.7±25.0 °C at 760 mmHg
Melting Point:	95-97 °C
Density:	1.184±0.06 g/cm3
LogP:	3.06950

GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21088786	20110107	Hydrolysis of carboxyesters promoted by vanadium(V) oxyanions	Dalton transactions (Cambridge, England : 2003)
12585402	20030121	Heat inhibited reactions	Chemical communications (Cambridge, England)

Complexity:	269
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.08445790
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	223.08445790
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9