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Phenol,2-(1-methylethyl)-4,6-dinitro-
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Name

Phenol,2-(1-methylethyl)-4,6-dinitro-

 EINECS 249-592-4
CAS No. 118-95-6 Density 1.399 g/cm3
PSA 111.87000 LogP 3.37840
Solubility N/A Melting Point N/A
Formula C9H10N2O5 Boiling Point 302.8 °C at 760 mmHg
Molecular Weight 226.189 Flash Point 127.5 °C
Transport Information N/A Appearance Colourless or light yellow transparent
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 118-95-6 (DNPP) Hazard Symbols N/A
Synonyms

Phenol,2-isopropyl-4,6-dinitro- (6CI,7CI,8CI);2,4-Dinitro-6-isopropylphenol;2-Isopropyl-4,6-dinitrophenol;4,6-Dinitro-2-isopropylphenol;DNPP;NSC 5735;2,4-Dinitro-6-(propan-2-yl)phenol;

 

Phenol,2-(1-methylethyl)-4,6-dinitro- Specification

The Phenol,2-(1-methylethyl)-4,6-dinitro-, with the CAS registry number 118-95-6, is also known as 4,6-Dinitro-2-isopropylphenol. This chemical's molecular formula is C9H10N2O5 and molecular weight is 226.19. What's more, its systematic name is 2,4-Dinitro-6-(propan-2-yl)phenol.

Physical properties of Phenol,2-(1-methylethyl)-4,6-dinitro- are: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 14.57; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 127.73; (8)ACD/KOC (pH 7.4): 2.59; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 100.87 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 55.41 cm3; (15)Molar Volume: 161.6 cm3; (16)Polarizability: 21.96×10-24 cm3; (17)Surface Tension: 59.1 dyne/cm; (18)Density: 1.399 g/cm3; (19)Flash Point: 127.5 °C; (20)Enthalpy of Vaporization: 56.48 kJ/mol; (21)Boiling Point: 302.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000538 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1S/C9H10N2O5/c1-5(2)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3
(3)InChIKey: HBYHYLBZPLCIEE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LC33 inhalation 325mg/m3/4H (325mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.
cat LD66 oral 30mg/kg (30mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.
mouse LD50 oral 45mg/kg (45mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.
rabbit LD60 skin 100mg/kg (100mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.
rat LD50 oral 63mg/kg (63mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.
rat LD80 skin 300mg/kg (300mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.

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