2,4-Dinitrotoluene

識別子と物理属性

CAS No.	121-14-2
分子式	C7H6N2O4
平均分子量	182.13 g/mol
単同位体質量	182.03275667 g/mol
SMILES	Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey	RMBFBMJGBANMMK-UHFFFAOYSA-N
PubChem CID	8461
ChEMBL	CHEMBL259865
ChEBI	CHEBI:920
EC No.	204-450-0
DTXSID	DTXSID0020529

化学・物理的性質

XLogP	2
極性表面積	91.6
水素結合供与体数	0
水素結合受容体数	4
回転可能結合数	0
重原子数	13
形式電荷	0
複雑度	220
物質分類	Hazardous Air Pollutants (HAPs)Nitrogen Compounds -> Nitros, AromaticCarcinogensSemi-Volatile Organic Compound (SVOC)
SpringerMaterials Properties	Boiling point
農薬	Pesticide -> EPA IRIS
LogP（分配係数）	log Kow = 1.982.13
臭い	SLIGHT ODOR
密度	1.379 at 68 °F (USCG, 1999) - Denser than waterwill sinkDensity = 1.521 g/mL at 15 °CDensity = 1.3208 g/mL at 71 °C1.52 g/cm³1.3208 @ 71°C1.3208 g/cm3(Temp: 71 °C)
Viscosity	0.0034553 Pa.s at 342.65 deg K
Color/Form	Yellow needles or monoclinic prismsYellow or orange crystals
溶解度	less than 0.1 mg/mL at 63 °F (NTP, 1992)Soluble in ethanol, chloroform, benzene and ethyl ethervery soluble in acetone, pyridineEthanol, at 15 °C, 30.46 g/Ldiethyl ether, at 22 °C, 94 g/Lcarbon disulfide, at 17 °C, 21.9 g/LIn water, 2.70X10+2 mg/L at 22 °CIn water, 200 mg/L at 25 °CSolubility in water: very poor
Corrosivity	Liquid dinitrotoluene will attack some forms of plastics, rubber, and coatings.
引火点	405 °F (NTP, 1992)404 °F (207 °F) (Closed cup)169 °C c.c.
Endocrine Disruptors	Potential endocrine disrupting compound
融点	71 °C
沸点	300 °C

安全性と法規制

GHS 分類	DangerH301: Toxic if swallowed [Danger Acute toxicity, oral]P203, P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P318, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)H301+H311+H331 (26.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P203, P260, P261, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
規制情報	Chemical: Benzene, 1-methyl-2,4-dinitro-Hazard Traits - CarcinogenicityHematotoxicityHepatotoxicity and Digestive System ToxicityNephrotoxicity and Other Toxicity to the Urinary SystemNeurotoxicityReproductive ToxicityBenzene, 1-methyl-2,4-dinitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-methyl-2,4-dinitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Substance: 2,4-dinitrotoluene2,4-Dinitrotoluene: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
その他の安全情報	IMAP assessments - Benzene, 1-methyl-2,4-dinitro-: Human health tier II assessment
輸送ラベル（DOT）	Poison
火災危険	Special Hazards of Combustion Products: Nitrogen oxides and dense black smoke are produced in a fire.Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air. Risk of explosion on contact with many substances.
健康有害性	Ingestion or overexposure to vapors from hot liquid can cause loss of color, nausea, headache, dizziness, drowsiness, collapse. Hot liquid can burn eyes and skin. Prolonged skin contact with solid can give same symptoms as after inhalation or ingestion. (USCG, 1999)