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CAS No.: | 118-95-6 |
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Name: | DNPP |
Molecular Structure: | |
Formula: | C9H10N2O5 |
Molecular Weight: | 226.189 |
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; |
EINECS: | 249-592-4 |
Density: | 1.399 g/cm3 |
Boiling Point: | 302.8 °C at 760 mmHg |
Flash Point: | 127.5 °C |
Appearance: | Colourless or light yellow transparent |
PSA: | 111.87000 |
LogP: | 3.37840 |
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 |
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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. |