Basic information
- Name:
Benzoic acid,2-methyl-4-nitro-
- Superlist Name:
- 2-Methyl-4-nitrobenzoic acid
- CAS No.:
1975-51-5
- Molecular Structure:
- Formula:
- C8H7NO4
- Molecular Weight:
- 181.1455
- Synonyms:
- o-Toluicacid, 4-nitro- (6CI,7CI,8CI);4-Nitro-2-methylbenzoic acid;4-Nitro-o-toluic acid;NSC 227948;
- EINECS:
- 217-828-5
- Density:
- 1.392 g/cm3
- Melting Point:
- 150-154 °C(lit.)
- Boiling Point:
- 369.3 °C at 760 mmHg
- Flash Point:
- 167.6 °C
- Hazard Symbols:
Xn- Risk Codes:
- 22-43
- Safety Description:
- 37/39 Details
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Specification
The IUPAC name of this chemical is 2-methyl-4-nitrobenzoic acid. With the CAS registry number 1975-51-5, it is also named as Benzoic acid, 2-methyl-4-nitro-. The product's categories are Carboxylic Acids; Phenyls & Phenyl-Het; C8; Carbonyl Compounds. It is stable under normal temperature and pressure. Additionally, this chemical should be stored at normal temperature and in the cool and ventilate place.
The other characteristics of 2-Methyl-4-nitrobenzoic acid can be summarized as: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.1; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.59; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 44.55 cm3; (14)Molar Volume: 130 cm3; (15)Polarizability: 17.66×10-24 cm3; (16)Surface Tension: 60.3 dyne/cm; (17)Enthalpy of Vaporization: 64.99 kJ/mol; (18)Vapour Pressure: 4.19E-06 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 181.037508; (21)MonoIsotopic Mass: 181.037508; (22)Topological Polar Surface Area: 83.1; (23)Complexity: 223.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it may cause sensitization by skin contact. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1ccc(cc1C)[N+]([O-])=O
2. InChI:InChI=1/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
3. InChIKey:XXXOBNJIIZQSPT-UHFFFAOYAW
