이소티오시아나토나프탈렌
1-Naphthyl Isothiocyanate
기본 정보
- CAS
29962-76-3- 표준 SMILES
S=C=Nc1cccc2ccccc12- InChIKey
JBDOSUUXMYMWQH-UHFFFAOYSA-N- 분자식
- C11H7NS
- 평균 분자량
- 185.25 g/mol
- 단동위원소 질량
- 185.02992022
개요
Alpha-naphthylisothiocyanate appears as odorless white needles or powder. Tasteless. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 1-Naphthyl Isothiocyanate
- IUPAC
- 1-isothiocyanatonaphthalene
- 현지명
- 이소티오시아나토나프탈렌
- 영어명
- isothiocyanatonaphthalene
- 분자식
- C11H7NS
- 분자량
- 185.24498
이름 및 동의어
1-Naphthyl isothiocyanate551-06-41-ISOTHIOCYANATONAPHTHALENE1-NaphthylisothiocyanateANITKesscocidealpha-Naphthyl isothiocyanateNaphthalene, isothiocyanato-Isothiocyanic acid, 1-naphthyl ester1-Isothiocyanate-naphthaleneCHEBI:35455HG44814A3V
이름 더 보기
이소티오시아나토나프탈렌
NSC-897411 Naphthylisothiocyanatealpha NaphthylisothiocyanateRefChem:435044208-990-8Naphthalene, 1-isothiocyanato-Isothiocyanatonaphthalene1-Naftylisothiokyanat
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 44.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 220
실험 및 물리화학적 성질
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]
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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)].
화학 및 산업
용도 및 제조
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
관련 반응
14건
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