基本情報
- 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
名称をさらに表示
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
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
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
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.
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)].
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
毒性情報
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
1-naphthylisothiocyanate
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
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]
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