Basic information
- CAS
4195-17-9- Standard SMILES
CC(C)(C)C(=O)Oc1ccc([N+](=O)[O-])cc1- InChIKey
QADVJDGFQGNSIF-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- 4-Nitrophenyl 2,2-dimethylpropanoate
- IUPAC
- (4-nitrophenyl) 2,2-dimethylpropanoate
- English name
- 4-Nitrophenyl trimethylacetate
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
4-Nitrophenyl trimethylacetate4195-17-94-nitrophenyl 2,2-dimethylpropanoatePara-nitrophenyl pivalateDTXSID10194707RefChem:858153DTXCID101171984-Nitrophenyl pivalate(4-nitrophenyl) 2,2-dimethylpropanoatePropanoic acid, 2,2-dimethyl-, 4-nitrophenyl esterp-nitrophenyl trimethylacetateQADVJDGFQGNSIF-UHFFFAOYSA-
Show more names
p-nitrophenyl pivalatePivalic acid p-nitrophenylPivalic acid p-nitrophenyl ester4-Nitrophenyl trimethylacetate 98%4-Nitrophenyl trimethylacetate, 98+%4-Nitrophenylacetic acid trimethyl ester2,2-Dimethylpropionic acid p-nitrophenyl2,2-Dimethylpropionic acid p-nitrophenyl ester
1-tert-Butylcarbonyloxy-4-nitrobenzeneNSC-254048TrimethylessigsA currencyure-p-nitrophenylester2,2-Dimethylpropanoic acid, 4-nitrophenyl ester4-Nitrophenylpivalate4-Nitrophenyl pivalate #SCHEMBL4941164CHEMBL3272679
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 269
Experimental & physicochemical properties
SpringerMaterials PropertiesFluorescence
Physicochemical properties
- Melting point
- 92 · 92-95 °C(lit.)
- Boiling point
- 364.51 °C · 364.51°C (rough estimate)
- Density
- 1.2446 · 1.2446 (rough estimate)
- refractive index
- 1.496 · 1.4960 (estimate)
- form
- solid
- InChI
- 1S/C11H13NO4/c1-11(2,3)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3
- InChIKey
- QADVJDGFQGNSIF-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
- FDA UNII
- 8 R87749YB7 · 8R87749YB7
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPropanoic acid, 2,2-dimethyl-, 4-nitrophenyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- wgk
- 3
- hs_code
- 29159000
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Applications
Uses4-Nitrophenyl trimethylacetate was used as sensitive probe to study the catalytic activity of carboxypeptidase Y.
General Description4-Nitrophenyl trimethylacetate undergoes hydrolysis catalysed by cytoplasmic aldehyde dehydrogenase in presence of NAD+, NADH, propionaldehyde, chloral hydrate, diethylstilboestrol and p-nitrobenzaldehyde (modifiers).
Suppliers17 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
Related reactions
2 records
Compound notes
Loading…