1-Naphthyl Isothiocyanate

HCID 11080CAS 29962-76-3

Basic information

Standard SMILES
S=C=Nc1cccc2ccccc12
InChIKey
JBDOSUUXMYMWQH-UHFFFAOYSA-N
Molecular formula
C11H7NS
Average molar mass
185.25 g/mol
Monoisotopic mass
185.02992022

Overview

Alpha-naphthylisothiocyanate appears as odorless white needles or powder. Tasteless. (NTP, 1992)

Names & identifiers

Preferred name
1-Naphthyl Isothiocyanate
IUPAC
1-isothiocyanatonaphthalene
English name
isothiocyanatonaphthalene
Molecular formula
C11H7NS
Molecular weight
185.24498

Names & synonyms

1-Naphthyl isothiocyanate551-06-41-ISOTHIOCYANATONAPHTHALENE1-NaphthylisothiocyanateANITKesscocidealpha-Naphthyl isothiocyanateNaphthalene, isothiocyanato-Isothiocyanic acid, 1-naphthyl ester1-Isothiocyanate-naphthaleneCHEBI:35455HG44814A3V
Show more names
NSC-897411 Naphthylisothiocyanatealpha NaphthylisothiocyanateRefChem:435044208-990-8Naphthalene, 1-isothiocyanato-Isothiocyanatonaphthalene1-Naftylisothiokyanat

Database identifiers

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

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
44.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
13

Experimental & physicochemical properties

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]

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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 item

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

Safety & protection

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

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 item

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 item

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)

Toxicology

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 items

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

1-naphthylisothiocyanate

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Chemistry & industry

Uses & manufacturing

Uses · 2 items

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
深圳睿迅光电材料科技有限公司0755-26718755; 15889762949 · [email protected]

Additional notes

DefinitionChEBI: 1-naphthyl isothiocyanate is an isothiocyanate. It has a role as an insecticide. It derives from a hydride of a naphthalene.

Related reactions

14 records

Linked notes

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1-Naphthyl Isothiocyanate (HCID 11080)|Huagongshe