イソチオシアン酸3-クロロ-2-メチルフェニル

1-Chloro-3-isothiocyanato-2-methylbenzene

HCID 140504CAS 19241-35-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(Cl)cccc1N=C=S
InChIKey: ZXEZATIRZLJXFU-UHFFFAOYSA-N
分子式: C8H6ClNS
平均分子量: 183.66 g/mol
単同位体質量: 182.9909481

名称と識別子

優先名称: 1-Chloro-3-isothiocyanato-2-methylbenzene
IUPAC: 1-chloro-3-isothiocyanato-2-methylbenzene
現地名: イソチオシアン酸3-クロロ-2-メチルフェニル
英語名: 3-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE
分子式: C8H6ClNS
分子量: 183.66

名称と別名

1-chloro-3-isothiocyanato-2-methylbenzeneRefChem:431337671-002-219241-35-13-Chloro-2-Methylphenyl Isothiocyanate3-Chloro-2-methylphenylisothiocyanateBenzene, 1-chloro-3-isothiocyanato-2-methyl-MFCD00022056Isothiocyanic acid, 3-chloro-o-tolyl ester3-Chloro-o-tolyl ester Isothiocyanic acid,3-Chloro-2-methylphenyl isothiocyanate3-chloro-2-methylbenzenisothiocyanateBenzene,1-chloro-3-isothiocyanato-2-methyl-

名称をさらに表示

イソチオシアン酸3-クロロ-2-メチルフェニル3-Chloro-2-methylphenyl isothiocyate, 98%3-chloride-2-methyl benzene isothiocyanate3-Chloro-2-methylphenyl isothiocyanate ,97%3-Chloro-2-methylphenyl isothiocyanate ,93%3-Chloro-o-tolyl ester Isothiocyanic acid

NSC134676SCHEMBL945215DTXSID40172831ZXEZATIRZLJXFU-UHFFFAOYSA-NAKOS BBS-00000579SBB0384433-chloro-2-methylphenyl-isothiocyanateAKOS000268591

データベース識別子

CAS: 19241-35-1
PubChem CID: 140504
DTXSID: DTXSID40172831
EC Number: 671-002-2

物性

構造計算による物性

XLogP: 4.3
極性表面積: 44.5 Å²
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: 1
重原子数: 11
形式電荷: 0
複雑度: 177

物理化学的性質

沸点: 99 °C · 99 °C(Press: 2-3 Torr)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
CAS データベース: 19241 · 19241-35-1(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.