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Basic Information
CAS No.: 7464-91-7
Name: 2-FORMYL-5-NITROBENZOIC ACID
Article Data: 11
Molecular Structure:
Molecular Structure of 7464-91-7 (2-FORMYL-5-NITROBENZOIC ACID)
Formula: C8H5NO5
Molecular Weight: 195.131
Synonyms: Phthalaldehydicacid, 5-nitro- (7CI,8CI);2-Carboxy-4-nitrobenzaldehyde;NSC 400132;2-formyl-5-nitrobenzoic acid;Benzoic acid, 2-formyl-5-nitro-;2-Formyl-5-nitrobenzoic acid;
Density: 1.555 g/cm3
Boiling Point: 424.8 °C at 760 mmHg
Flash Point: 193.3 °C
PSA: 100.19000
LogP: 1.62870
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Specification

The Benzoic acid,2-formyl-5-nitro-, with the CAS registry number 7464-91-7, has the systematic name of 2-formyl-5-nitrobenzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H5NO5.

The characteristics of Benzoic acid,2-formyl-5-nitro- are as followings: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.29; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 89.19 Å2; (11)Index of Refraction: 1.662; (12)Molar Refractivity: 46.48 cm3; (13)Molar Volume: 125.4 cm3; (14)Polarizability: 18.42×10-24cm3; (15)Surface Tension: 75.5 dyne/cm; (16)Density: 1.555 g/cm3; (17)Flash Point: 193.3 °C; (18)Enthalpy of Vaporization: 71.62 kJ/mol; (19)Boiling Point: 424.8 °C at 760 mmHg; (20)Vapour Pressure: 5.65E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(c(C=O)cc1)C(=O)O
(2)InChI: InChI=1/C8H5NO5/c10-4-5-1-2-6(9(13)14)3-7(5)8(11)12/h1-4H,(H,11,12)
(3)InChIKey: IQZDAZHSOLMQJD-UHFFFAOYAO