1-Naphthyl Isothiocyanate

HCID 11080CAS 29962-76-3

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

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

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]

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 1 件

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

安全と保護具

Fire FightingFires involving this material can be controlled using a CO2, foam, and/or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

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 · 1 件

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.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 件

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

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Drug Induced Liver Injury · 4 件

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 · 2 件

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

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関連反応

14 件

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