Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzoic acid,4-methyl-2-nitro- |
EINECS | N/A |
CAS No. | 27329-27-7 | Density | 1.392 g/cm3 |
PSA | 83.12000 | LogP | 2.12460 |
Solubility | N/A | Melting Point |
160-164 °C(lit.) |
Formula | C8H7NO4 | Boiling Point | 367.6 °C at 760 mmHg |
Molecular Weight | 181.148 | Flash Point | 166.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 37/39 | Risk Codes | 22-43 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
p-Toluicacid, 2-nitro- (6CI,7CI);2-Nitro-4-methylbenzoic acid;2-Nitro-p-toluic acid;4-Methyl-2-nitrobenzoic acid;NSC 80180; |
Article Data | 13 |
The Benzoic acid,4-methyl-2-nitro-, with the CAS registry number 27329-27-7, is also known as 2-Nitro-4-methylbenzoic acid. This chemical's molecular formula is C8H7NO4 and molecular weight is 181.15. What's more, its systematic name is 4-Methyl-2-nitrobenzoic acid and it belongs to the product categories of C8; Carbonyl Compounds; Carboxylic Acids. The product should be sealed and stored in cool and dry places. It is harmful if swallowed and it may cause sensitisation by skin contact. When using it, you need wear suitable gloves and eye/face protection.
Physical properties of Benzoic acid,4-methyl-2-nitro- are: (1)ACD/LogP: 2.02; (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; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 72.12 Å2; (11)Index of Refraction: 1.6; (12)Molar Refractivity: 44.55 cm3; (13)Molar Volume: 130 cm3; (14)Polarizability: 17.66×10-24 cm3; (15)Surface Tension: 60.3 dyne/cm; (16)Density: 1.392 g/cm3; (17)Flash Point: 166.8 °C; (18)Enthalpy of Vaporization: 64.8 kJ/mol; (19)Boiling Point: 367.6 °C at 760 mmHg; (20)Vapour Pressure: 4.72E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(ccc(c1)C)C(=O)O
(2)InChI: InChI=1/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
(3)InChIKey: KZLLSSGOPIGKDO-UHFFFAOYSA-N