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2,5-Dimethoxy-3-nitrobenzoic acid

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Name

2,5-Dimethoxy-3-nitrobenzoic acid

EINECS N/A
CAS No. 17894-26-7 Density 1.403 g/cm3
PSA 101.58000 LogP 1.83340
Solubility N/A Melting Point 183-187 °C (lit.)
Formula C9H9NO6 Boiling Point 427.5 °C at 760 mmHg
Molecular Weight 227.174 Flash Point 212.3 °C
Transport Information N/A Appearance yellow crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 17894-26-7 (2,5-DIMETHOXY-3-NITROBENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

3-Nitro-2,5-dimethoxybenzoic acid;

Article Data 3

2,5-Dimethoxy-3-nitrobenzoic acid Specification

The Benzoic acid, 2, 5-dimethoxy-3-nitro-, with the CAS registry number 17894-26-7, is also known as 3-Nitro-2, 5-dimethoxybenzoic acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; C9; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C9H9NO6 and molecular weight is 227.17. What's more, its systematic name is 2, 5-Dimethoxy-3-nitrobenzoic acid.

Physical properties about Benzoic acid, 2, 5-dimethoxy-3-nitro- are: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.54; (4)ACD/LogD (pH 7.4): -1.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.07; (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: 1.569; (14)Molar Refractivity: 53.08 cm3; (15)Molar Volume: 161.8 cm3; (16)Polarizability: 21.04×10-24 cm3; (17)Surface Tension: 53.7 dyne/cm; (18)Density: 1.403 g/cm3; (19)Flash Point: 212.3 °C; (20)Enthalpy of Vaporization: 71.94 kJ/mol; (21)Boiling Point: 427.5 °C at 760 mmHg; (22)Vapour Pressure: 4.55E-08 mmHg at 25 °C.

Preparation of Benzoic acid, 2, 5-dimethoxy-3-nitro-: this chemical is prepared by 2, 5-Dimethoxy-benzoic acid. The reaction needs reagent HNO3. The yield is about 76 %.

The Benzoic acid, 2, 5-dimethoxy-3-nitro- can be obtained by 2, 5-Dimethoxy-benzoic acid.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, you should wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc(OC)cc(C(=O)O)c1OC
(2) InChI: InChI=1/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)
(3) InChIKey: QCJROOYLFVYZEP-UHFFFAOYAI

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