Benzoic acid, 3-nitro-,1,1-dimethylethyl ester supplier

Name
TERT-BUTYL 3-NITROBENZOATE
EINECS
CAS No. 58656-99-8
Article Data13
CAS DataBase
Density 1.183 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃NO₄
Boiling Point 314.417 °C at 760 mmHg
Molecular Weight 223.229
Flash Point 130.242 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Nitrobenzoicacid tert-butyl ester;tert-Butyl 3-nitrobenzoate;
PSA 72.12000
LogP 3.07330

Benzoic acid, 3-nitro-,1,1-dimethylethyl ester Specification

The Benzoic acid, 3-nitro-, 1, 1-dimethylethyl ester, with the CAS registry number of 58656-99-8, is also known as t-Butyl 3-nitrobenzoate. This chemical's molecular formula is C₁₁H₁₃NO₄ and molecular weight is 223.23. What's more, its systematic name is called tert-Butyl 3-nitrobenzoate.

Physical properties about Benzoic acid, 3-nitro-, 1, 1-dimethylethyl ester are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 72.12 Å²; (7)Index of Refraction: 1.531; (8)Molar Refractivity: 58.436 cm³; (9)Molar Volume: 188.736 cm³; (10)Surface Tension: 42.556 dyne/cm; (11)Density: 1.183 g/cm³; (12)Flash Point: 130.242 °C; (13)Enthalpy of Vaporization: 55.558 kJ/mol; (14)Boiling Point: 314.417 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(C(=O)OC(C)(C)C)ccc1
(2) InChI: InChI=1/C11H13NO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7H,1-3H3
(3) InChIKey: SFFFYEGVQDWTNQ-UHFFFAOYAO

Product Name

TERT-BUTYL 3-NITROBENZOATE

Benzoic acid, 3-nitro-,1,1-dimethylethyl ester Specification

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