イソチオシアン酸ベンジル
Benzyl Isothiocyanate
基本情報
- CAS
622-78-6- 標準SMILES
S=C=NCc1ccccc1- InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N- 分子式
- C8H7NS
- 平均分子量
- 149.21 g/mol
- 単同位体質量
- 149.0299204
概要
Benzyl isothiocyanate is a member of benzenes and an isothiocyanate. It has a role as an antibacterial drug.
名称と識別子
- 優先名称
- Benzyl Isothiocyanate
- IUPAC
- isothiocyanatomethylbenzene
- 現地名
- イソチオシアン酸ベンジル
- 英語名
- Benzyl isothiocyanate
- 分子式
- C8H7NS
- 分子量
- 149.21
名称と別名
benzyl isothiocyanate622-78-6Benzylisothiocyanate(Isothiocyanatomethyl)benzeneBenzylsenfoelTromacapsTromalytUrogranBenzene, (isothiocyanatomethyl)-Isothiocyanic acid, benzyl esterisothiocyanatomethylbenzeneBITC
名称をさらに表示
イソチオシアン酸ベンジルベンジルイソチオシアナート(イソチオシアナトメチル)ベンゼンベンジルイソチオシアネートベンジルマスタードオイルベンジルからし油ベンジルイソチオシアネ-トイソチオシアン酸ベンジル, 97+%ベンジル=イソチオシアナート1-(ISOTHIOCYANATOMETHYL)BENZENEAB 2NSC 118976benzylmustardoil
PMITC cpdphenylmethyl isothiocyanateDTXSID0020155871J6YOR8QNSC118976NSC-118976DTXCID60155FEMA NO. 4428
データベース識別子
- CAS
622-78-6- PubChem CID
- 2346
- DTXSID
DTXSID0020155- ChEMBL
CHEMBL55285- ChEBI
CHEBI:17484- UNII
- 871J6YOR8Q
- EC Number
- 210-753-9
- Nikkaji
- J6.842J
物性
構造計算による物性
- XLogP
- 3.2
- 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
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 132
実験および物理化学的性質
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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
安全データ
- F
- 8-19-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NX8250000
- ridadr
- 2810
- 毒性
- mmo-sat 150 mg/plate ABCHA6 44,3017,80
- hs_code
- 29309090
- risk_code
- 20/21/22-36/37/38-42/43
- 化審法
- (3)-3243
- 消防法
- 危-4-3-III
- hazard_code
- Xn,C,T
- hazard_note
- Corrosive/Harmful/Store under nitrogen
- safety_code
- 26-36/37/39
- hazard_class
- 8
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzene, (isothiocyanatomethyl)-: ACTIVE
応用分野
天然物の起源Reported found in common cress, Lepidium sativum, nasturtium, and Tropaeolum majus.
使用A 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.
一般的な説明Benzyl 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.
調製方法
製造方法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.
上流・下流製品情報
下流製品
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