2-メチル-4-ニトロベンゾニトリル

2-メチル-4-ニトロベンゾニトリル · 4-ニトロ-o-トルニトリル · 4-Cyano-3-methylnitrobenzene · 2-Methyl-4-nitrobenzenenitrile · Benzonitrile, 2-methyl-4-nitro- · 2-METHYL-4-NITROBENZONITRILE 98 · 2-Methyl-4-nitrobenzonitrile 98% · 4-NITRO-2-METHYLPHENYLACETONITRILE

https://huagongshe.com/ja/chemical/4346367

識別子と物理属性

CAS No.	89001-53-6
分子式	C8H6N2O2
平均分子量	162.15 g/mol
単同位体質量	162.04292744 g/mol
SMILES	Cc1cc([N+](=O)[O-])ccc1C#N
InChIKey	RNTFKDBRMXYEPR-UHFFFAOYSA-N
PubChem CID	4346367
ChEMBL	CHEMBL2022893
EC No.	628-087-6
DTXSID	DTXSID60402182
現地名	2-メチル-4-ニトロベンゾニトリル

化学・物理的性質

XLogP	1.8
極性表面積	69.6
水素結合供与体数	0
水素結合受容体数	3
回転可能結合数	0
重原子数	12
形式電荷	0
複雑度	225
融点	100-103 °C(lit.)
沸点	329.6±30.0 °C(Predicted)
密度	1.26±0.1 g/cm3(Predicted)
貯蔵条件	Sealed in dry,Room Temperature
外観・状態	powder to crystal
色	White to Light yellow to Light orange
InChI	1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
InChIKey	RNTFKDBRMXYEPR-UHFFFAOYSA-N
SMILES	Cc1cc(ccc1C#N)[N+]([O-])=O
CAS データベース	89001-53-6

化学的特性

white to light yellow crystal powde

安全性と法規制

GHS 分類	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.6%)
水環境危害等級（WGK）	3
税関コード	2926907090
危険文句（R）	36/37/38
危険表示	Xi
安全措置（S）	26-36
毒劇物取締法	劇物
危険等級	Eye Irrit. 2Skin Irrit. 2STOT SE 3
貯蔵分類	11 - Combustible Solids