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CAS No.: | 175135-56-5 |
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Name: | 3-CHLORO-2,6-DIMETHOXY-5-NITROBENZOIC ACID |
Molecular Structure: | |
Formula: | C9H8ClNO6 |
Molecular Weight: | 261.62 |
Synonyms: | 3-CHLORO-2,6-DIMETHOXY-5-NITROBENZOIC ACID;3-Chloro-2,6-dimethoxy-5-nitrobenzoic acid, 97+%;3-Carboxy-5-chloro-2,6-dimethoxynitrobenzene |
Density: | 1.505 g/cm3 |
Melting Point: | 129 °C |
Boiling Point: | 428 °C at 760 mmHg |
Flash Point: | 212.6 °C |
Hazard Symbols: | Xi |
PSA: | 101.58000 |
LogP: | 2.48680 |
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This chemical is called Benzoic acid, 3-chloro-2,6-dimethoxy-5-nitro-, and its systematic name is 3-chloro-2,6-dimethoxy-5-nitrobenzoic acid. With the molecular formula of C9H8ClNO6, its molecular weight is 261.62. The CAS registry number of this chemical is 175135-56-5.
Other characteristics of the Benzoic acid, 3-chloro-2,6-dimethoxy-5-nitro- can be summarised as followings: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.5; (4)ACD/LogD (pH 7.4): -1.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 90.58 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 57.98 cm3; (15)Molar Volume: 173.7 cm3; (16)Polarizability: 22.98×10-24cm3; (17)Surface Tension: 55.4 dyne/cm; (18)Density: 1.505 g/cm3; (19)Flash Point: 212.6 °C; (20)Enthalpy of Vaporization: 72 kJ/mol; (21)Boiling Point: 428 °C at 760 mmHg; (22)Vapour Pressure: 4.36E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc(c(OC)c(c1OC)C(=O)O)[N+]([O-])=O
2.InChI: InChI=1/C9H8ClNO6/c1-16-7-4(10)3-5(11(14)15)8(17-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)
3.InChIKey: DQYMZXRGXUJHLS-UHFFFAOYAR