3-Nitro-4-tert-butyl-benzoate supplier

Name
4-TERT-BUTYL-3-NITROBENZOIC ACID
EINECS
CAS No. 59719-78-7
Density 1.236 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃NO₄
Boiling Point 357.7 °C at 760 mmHg
Molecular Weight 223.229
Flash Point 151.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoic acid, 4-(1,1-dimethylethyl)-3-nitro-;
PSA 83.12000
LogP 3.11370

3-Nitro-4-tert-butyl-benzoate Specification

The 3-Nitro-4-tert-butyl-benzoate, with the CAS registry number of 59719-78-7, is also known as Benzoic acid, 4-(1,1-dimethylethyl)-3-nitro-. This chemical's molecular formula is C₁₁H₁₃NO₄ and molecular weight is 223.217280. What's more, its systematic name is 4-tert-Butyl-3-nitrobenzoic acid.

Physical properties about the 3-Nitro-4-tert-butyl-benzoate are: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 4.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.37; (8)ACD/KOC (pH 7.4): 1.74; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 58.11 cm³; (15)Molar Volume: 180.4 cm³; (16)Surface Tension: 47.1 dyne/cm; (17)Density: 1.236 g/cm³; (18)Flash Point: 151.9 °C; (19)Enthalpy of Vaporization: 63.63 kJ/mol; (20)Boiling Point: 357.7 °C at 760 mmHg; (21)Vapour Pressure: 9.75E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc(ccc1C(C)(C)C)C(=O)O
(2) InChI: InChI=1/C11H13NO4/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12(15)16/h4-6H,1-3H3,(H,13,14)
(3) InChIKey: QIHHYQWNYKOHEV-UHFFFAOYAY

Product Name

4-TERT-BUTYL-3-NITROBENZOIC ACID

3-Nitro-4-tert-butyl-benzoate Specification

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