3,4-ジメチルニトロベンゼン

3,4-ジメチルニトロベンゼン · 4-ニトロ-o-キシレン · 1,2-ジメチル-5-ニトロベンゼン · 3,4-ジメチル-1-ニトロベンゼン · 1,2-ジメチル-4-ニトロベンゼン · 4ニトロoキシレン · 3,4-DIMETHYLNITROBENZENE · 3,4-Dimethyl-1-nitrobenzene

https://huagongshe.com/ja/chemical/7440

識別子と物理属性

CAS No.	99-51-4
分子式	C8H9NO2
平均分子量	151.16 g/mol
単同位体質量	151.06332853 g/mol
SMILES	Cc1ccc([N+](=O)[O-])cc1C
InChIKey	HFZKOYWDLDYELC-UHFFFAOYSA-N
PubChem CID	7440
ChEMBL	CHEMBL1413373
EC No.	202-761-6
DTXSID	DTXSID2025133
現地名	3,4-ジメチルニトロベンゼン

化学・物理的性質

XLogP	2.9
極性表面積	45.8
水素結合供与体数	0
水素結合受容体数	2
回転可能結合数	0
重原子数	11
形式電荷	0
複雑度	153
密度	1.117 (NTP, 1992) - Denser than waterwill sink1.139 g/mL at 25 °C(lit.)
Color/Form	YELLOW PRISMS FROM ALCOHOLCRYSTALLINE NEEDLESYELLOW LIQ /2,4- & 2,5-ISOMERS/
溶解度	1 to 5 mg/mL at 59 °F (NTP, 1992)INSOL IN WATERSLIGHTLY SOL IN HOT ALCOHOLSOL IN ETHER /NITROXYLENE/0.1g/l100mg/L（25℃）
引火点	225 °F (NTP, 1992)107 °C>230 °F
沸点	489 °F at 748 mmHg (NTP, 1992)254 °C @ 760 MM HG255 °C
融点	86 to 88 °F (NTP, 1992)30-31 °C29 °C
Physical Description	1,2-dimethyl-4-nitrobenzene appears as yellow prisms or yellow crystalline solid. (NTP, 1992)LiquidYellow solid[HSDB]
Kovats Retention Index	1283.4
Other Experimental Properties	SPECIFIC GRAVITY: 1.135MP: 2 °CBP: 246 °C /NITROXYLENE/
蒸気圧	21.73Pa at 25℃
屈折率	1.555-1.557
貯蔵条件	Store below +30°C.
外観・状態	Liquid
色	White or Colorless to Yellow
BRN	2043245
ヘンリー定数	3.9×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
安定性	安定。可燃性。強力な酸化剤とは相容れない。
InChI	1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
InChIKey	HFZKOYWDLDYELC-UHFFFAOYSA-N
SMILES	Cc1ccc(cc1C)[N+]([O-])=O
LogP（分配係数）	-0.154 at 32℃ and pH6.13
CAS データベース	99-51-4(CAS DataBase Reference)
NISTの化学物質情報	Benzene, 1,2-dimethyl-4-nitro-(99-51-4)
EPAの化学物質情報	4-Nitro-o-xylene (99-51-4)

化学的特性

yellow crystalline solid

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 69.8% (104 of 149) of all reports.WarningH302 (29.5%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (28.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (28.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 149 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 104 of 149 reports by companies.There are 4 notifications provided by 45 of 149 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
規制情報	Benzene, 1,2-dimethyl-4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,2-dimethyl-4-nitro- 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)Status: Cease Manufacture Update: 19-07-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11082
輸送ラベル（DOT）	Poison
火災危険	This chemical is combustible. (NTP, 1992)
健康有害性	SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes.ACUTE/CHRONIC HAZARDS: This compound is an irritant of the skin, eyes and mucous membranes. (NTP, 1992)
有害性の概要	Very toxic by inhalation, ingestion, and skin absorptionEmergency treatment: NitrobenzeneNitrobenzene causes skin irritationIt is toxic by all routes causing methemoglobinemia and liver injuryEstimated lethal dose in adults is 1-5 grams

用途

一般的な説明

Yellow prisms or yellow crystalline solid.