Benzyl Isothiocyanate (HCID 2346)

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

DTXSID0020155phenylmethyl isothiocyanatePMITC cpd871J6YOR8QNSC118976NSC-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 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 132

물리화학적 성질

녹는점: 41 °C · 41 °C
끓는 점: 242 · 242-243 °C(lit.)
밀도: 1.125 g/mL · 1.125 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.6018(lit.)
FEMA: 4428 · 4428 | BENZYL ISOTHIOCYANATE
인화점: 235 °F · >235 °F
저장 조건: 2 · 2-8°C
용해도: 0.1 g/L · 0.1g/L
물리적 상태: 액체
Specific Gravity: 1.125 · 1.125
색상: 맑은 노란색
냄새: 0.1 % · 디프로필렌 글리콜 중 0.10%. 온화한 물냉이 먼지가 많은 약용 고추냉이 기름진
냄새 유형: 물냉이
생물학적 소스: synthetic
수용성: 물에서 가수분해됩니다.
JECFA Number: 1562 · 1562
BRN: 386135 · 386135
주요 응용: 향료 및 향
InChI: 1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
SMILES: S=C=NCc1ccccc1
LogP: 3.16 · 3.16
EPA: Benzene, (isothiocyanatomethyl)- (622-78-6)

화학적 성질

clear yellow liquid

안전 및 규제

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
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 3건

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.