2-エチル-6-メチルフェニルイソチオシアネート

2-Ethyl-6-methylphenyl isothiocyanate

HCID 144188

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 66609-04-9
標準SMILES: CCc1cccc(C)c1N=C=S
InChIKey: IPCSOFYQRXYMDN-UHFFFAOYSA-N
分子式: C10H11NS
平均分子量: 177.27 g/mol
単同位体質量: 177.06122053

名称と識別子

優先名称: 2-Ethyl-6-methylphenyl isothiocyanate
IUPAC: 1-ethyl-2-isothiocyanato-3-methylbenzene
現地名: 2-エチル-6-メチルフェニルイソチオシアネート
英語名: 2-ETHYL-6-METHYLPHENYL ISOTHIOCYANATE
分子式: C10H11NS
分子量: 177.27

名称と別名

2-Ethyl-6-methylphenyl isothiocyanate66609-04-9DTXSID70216777RefChem:86926DTXCID00139268IPCSOFYQRXYMDN-UHFFFAOYSA-N1-Ethyl-2-isothiocyanato-3-methylbenzene2-ethyl-6-methylphenylisothiocyanateMFCD000410686-ethyl-2-methylbenzenisothiocyanate1-ethyl-2-isothiocyanato-3-methyl-benzeneSCHEMBL1018021

名称をさらに表示

2-エチル-6-メチルフェニルイソチオシアネートイソチオシアン酸2-エチル-6-メチルフェニル2-Ethyl-6-methylphenyl isothiocyate2-Ethyl-6-methylphenyl isothiocyanate, 97%,Benzene, 1-ethyl-2-isothiocyanato-3-methyl-

SBB0893142-ethyl-6-methylphenyl-isothiocyanateAKOS003332697AS-81328SY061748DB-0210421-Ethyl-2-isothiocyanato-3-methylbenzene #ST50825106

データベース識別子

CAS: 66609-04-9
PubChem CID: 144188
DTXSID: DTXSID70216777
EC Number: 671-032-6
Nikkaji: J1.230.328I

物性

構造計算による物性

XLogP: 4.5
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: 2
重原子数: 12
形式電荷: 0
複雑度: 184

物理化学的性質

沸点: 88 °C · 88 °C
比重(密度): 1.06 · 1.06
屈折率: 1.612 · 1.6120
闪点: 88 · 88-91°C/1mm
比重: 1.06 · 1.06
BRN: 2360278 · 2360278
CAS データベース: 66609 · 66609-04-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (20%): 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, P317, 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 5 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.