Benzyl Isothiocyanate
기본 정보
- CAS
622-78-6- 표준 SMILES
S=C=NCc1ccccc1- InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N- 분자식
- C8H7NS
- 평균 분자량
- 149.21 g/mol
- 단동위원소 질량
- 149.0299204
개요
Benzyl isothiocyanate is a member of benzenes and an isothiocyanate. It has a role as an antibacterial drug.
이름 및 식별자
- 우선 이름
- Benzyl Isothiocyanate
- IUPAC
- isothiocyanatomethylbenzene
- 영어명
- Benzyl isothiocyanate
- 분자식
- C8H7NS
- 분자량
- 149.21
이름 및 동의어
benzyl isothiocyanate622-78-6Benzylisothiocyanate(Isothiocyanatomethyl)benzeneBenzylsenfoelTromacapsTromalytUrogranBenzene, (isothiocyanatomethyl)-Isothiocyanic acid, benzyl esterisothiocyanatomethylbenzeneBITC
이름 더 보기
1-(ISOTHIOCYANATOMETHYL)BENZENEAB 2NSC 118976benzylmustardoil
PMITC cpdphenylmethyl isothiocyanateDTXSID0020155871J6YOR8QNSC118976NSC-118976DTXCID60155FEMA NO. 4428
데이터베이스 식별자
- CAS
622-78-6- PubChem CID
- 2346
- DTXSID
DTXSID0020155- ChEMBL
CHEMBL55285- ChEBI
CHEBI:17484- UNII
- 871J6YOR8Q
- EC Number
- 210-753-9
- Nikkaji
- J6.842J
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 44.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 132
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Antibiotics
SpringerMaterials PropertiesBoiling point
LogP
3.16
3.16
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.121-1.127
Flavoring AgentsEU Flavoring substances
Solubility
0.109 mg/mL at 25 °C
Insoluble in water
Soluble (in ethanol)
Boiling Point
242.00 to 243.00 °C. @ 760.00 mm Hg
243 °C
Melting Point41 °C
Refractive Index1.600-1.606
Physical Description
Solid
Pale yellowish liquid; Strong penetrating aroma
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H319 (99.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1426 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzene, (isothiocyanatomethyl)-
Benzene, (isothiocyanatomethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2 (99.7%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NX8250000
- ridadr
- 2810
- 독성
- mmo-sat 150 mg/plate ABCHA6 44,3017,80
- HS 번호
- 29309090
- risk_code
- 20/21/22-36/37/38-42/43
- hazard_code
- Xn,C,T
- safety_code
- 26-36/37/39
- 포장분류
- III
- 위험 등급
- 8
- F 고인화성물질
- 8-19-21
- 위험 참고 사항
- Corrosive/Harmful/Store under nitrogen
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzene, (isothiocyanatomethyl)-: ACTIVE
응용 분야
출처Reported found in common cress, Lepidium sativum, nasturtium, and Tropaeolum majus.
용도A novel medical application of isothiocyanate ester in treating various leukemia, with low toxicity, which includes benzyl isothiocyanate, phenylethyl isothiocyanate, allyl isothiocyanate, sulforaphane, and erucin. Benzyl isothiocyanate (BITC) inhibits the growth of human pancreatic cancer cells by inducing apoptosis.
일반 설명Benzyl isothiocyanate is a naturally-occurring constituent of cruciferous vegetables. It has antibacterial properties and its metabolism in man has been investigated. It inhibits chemically induced cancer in animal models.
제조 방법
Benzyl isothiocyanate is synthesized by the following two methods: I) from Benzylamine via Thiuramdisulfide via Sodiumsalt with Iodine to Benzyl-isothiocyanate. 2) from Benzylamine and Thiocarbonyl chloride.
상·하류 제품 정보
하류 제품
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