1-Naphthyl Isothiocyanate
基本情報
- CAS
29962-76-3- 標準SMILES
S=C=Nc1cccc2ccccc12- InChIKey
JBDOSUUXMYMWQH-UHFFFAOYSA-N- 分子式
- C11H7NS
- 平均分子量
- 185.25 g/mol
- 単同位体質量
- 185.02992022
概要
Alpha-naphthylisothiocyanate appears as odorless white needles or powder. Tasteless. (NTP, 1992)
名称と識別子
- 優先名称
- 1-Naphthyl Isothiocyanate
- IUPAC
- 1-isothiocyanatonaphthalene
- 英語名
- isothiocyanatonaphthalene
- 分子式
- C11H7NS
- 分子量
- 185.24498
名称と別名
1-Naphthyl isothiocyanate551-06-41-ISOTHIOCYANATONAPHTHALENE1-NaphthylisothiocyanateANITKesscocidealpha-Naphthyl isothiocyanateNaphthalene, isothiocyanato-Isothiocyanic acid, 1-naphthyl ester1-Isothiocyanate-naphthaleneCHEBI:35455HG44814A3V
名称をさらに表示
NSC-897411 Naphthylisothiocyanatealpha NaphthylisothiocyanateRefChem:435044208-990-8Naphthalene, 1-isothiocyanato-Isothiocyanatonaphthalene1-Naftylisothiokyanat
データベース識別子
- CAS
29962-76-3、551-06-4- PubChem CID
- 11080
- DTXSID
DTXSID8025703- ChEMBL
CHEMBL1381098- ChEBI
CHEBI:35455- UNII
- HG44814A3V
- EC Number
- 208-990-8、249-976-1
- Nikkaji
- J1.612H
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 44.5 Ų
- 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
- 13
- 形式電荷
- 0
- 複雑度
- 220
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Isothiocyanates
LogP4.34
Density1.81 (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Melting Point136 °F (NTP, 1992)
Vapor Pressure0.000132 [mmHg]
Physical Description
Alpha-naphthylisothiocyanate appears as odorless white needles or powder. Tasteless. (NTP, 1992)
White nearly odorless solid; [Merck Index] Slightly yellow odorless powder; [Acros Organics MSDS]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
DOT LabelPoison
Fire HazardsFlash point data for this material is not available, but it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This material can cause dermatitis, chills, fever, and kidney injury.
Hazards Summary
Causes abnormal liver function tests, cholestatic jaundice, and hepatitis in acute oral studies of rats; [RTECS] A hepatotoxin; [Merck Index] Slowly hydrolyzed by water; [CAMEO] May cause liver and kidney injury; [NTP] May cause irritation; Harmful by ingestion; May cause liver injury; [Acros Organics MSDS] See Phenyl isothiocyanate.
Reactive GroupIsocyanates and Isothiocyanates
Reactivity AlertsWater-Reactive
Reactivity Profile
Isocyanates and thioisocyanates, such as ALPHA-NAPHTHYLISOTHIOCYANATE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].
化学と産業
用途と製造
Uses
A tool for the study of liver damage which causes bile stasis and hyperbilirubinemia acutely and bile duct hyperplasia and biliary cirrhosis chronically, with changes in hepatocyte function. It may cause skin and kidney damage. [ChemIDplus] Has been used as an insecticide (with pyrethrum); [NTP]
Farming (Pesticides) [Category: Industry]
General Manufacturing InformationNaphthalene, 1-isothiocyanato-: ACTIVE
関連反応
14 件
化合物ノート
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