CAS No.27329-27-7,4-METHYL-2-NITROBENZOIC ACID 97 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	27329-27-7
Name:	4-METHYL-2-NITROBENZOIC ACID 97
Article Data:	13

Formula:	C₈H₇NO₄
Molecular Weight:	181.148
Synonyms:	p-Toluicacid, 2-nitro- (6CI,7CI);2-Nitro-4-methylbenzoic acid;2-Nitro-p-toluic acid;4-Methyl-2-nitrobenzoic acid;NSC 80180;
Density:	1.392 g/cm³
Melting Point:	160-164 °C(lit.)
Boiling Point:	367.6 °C at 760 mmHg
Flash Point:	166.8 °C
Hazard Symbols:	Xn
Risk Codes:	22-43
Safety:	37/39
PSA:	83.12000
LogP:	2.12460

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Specification

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^-24cm³; (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