Phenethyl Isothiocyanate (CAS 2257-09-2) — formula C9H9NS, molecular weight 163.05 g/mol; category organic chemicals.
| CAS Number | 2257-09-2 |
|---|---|
| Molecular Formula | C9H9NS |
| Molecular Weight | 163.05 g/mol |
| Boiling Point | 139.00 to 140.00 °C. @ 11.00 mm Hg |
| LogP | 3.470 |
| Applications | Uses: Present in cruciferous vegetables, Used as a flavor (hot, burning taste in horseradish), [Merck Index] Used as a flavoring agent, [FDA], Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Benzene, (2-isothiocyanatoethyl)-: ACTIVE |
| Category | Organic Chemicals |
Documented applications: Uses: Present in cruciferous vegetables, Used as a flavor (hot, burning taste in horseradish), [Merck Index] Used as a flavoring agent, [FDA], Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Benzene, (2-isothiocyanatoethyl)-: ACTIVE.
Phenethyl Isothiocyanate is a carbon-based organic compound with CAS registry number 2257-09-2 and molecular formula C9H9NS (molecular weight 163.05 g/mol), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 2257-09-2
Its molecular formula C9H9NS comprises 9 C, 9 H, 1 N, 1 S atoms.
Also known as: Phenethyl Isothiocyanate · 2-苯基乙基异硫代氰酸酯
Category: organic chemicals
The CAS registry number of Phenethyl Isothiocyanate is 2257-09-2.
Molecular formula C9H9NS, molecular weight 163.05 g/mol.
It is also registered under: Phenethyl Isothiocyanate, 2-苯基乙基异硫代氰酸酯.
Recorded applications: Uses: Present in cruciferous vegetables, Used as a flavor (hot, burning taste in horseradish), [Merck Index] Used as a flavoring agent, [FDA], Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: Benzene, (2-isothiocyanatoethyl)-: ACTIVE.
Category: Organic Chemicals.
Independent reference data for Phenethyl Isothiocyanate (CAS 2257-09-2), compiled from public chemistry databases.
| CAS 号 | 2257-09-2 |
|---|---|
| PubChem CID | 16741 |
| 分子式 | C9H9NS |
| 分子量 | 163.05 g/mol |
| IUPAC 名称 | 2-isothiocyanatoethylbenzene |
| InChIKey | IZJDOKYDEWTZSO-UHFFFAOYSA-N |
| UNII（FDA） | 6U7TFK75KV |
| ChEBI 编号 | CHEBI:351346 |
| FEMA 编号 | 4014 |
| JECFA 编号 | 1563 |
| Molecular Weight | 163.24 |
|---|---|
| XLogP3 | 3.5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 163.04557046 |
| Monoisotopic Mass | 163.04557046 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 11 |
| Boiling Point | 139.00 to 140.00 °C. @ 11.00 mm Hg |
|---|---|
| Boiling Point | 139-140 °C |
| Solubility | 110 mg/L @ 20 °C (exp) |
| Density | 1.087-1.097 |
| Vapor Pressure | 0.01 [mmHg] |
| LogP | 3.470 |
| LogP | 3.47 |
| Refractive Index | 1.586-1.590 |
Phenethyl isothiocyanate; 2-Phenylethyl isothiocyanate; 2257-09-2; Phenylethyl isothiocyanate; (2-Isothiocyanatoethyl)benzene; 2-isothiocyanatoethylbenzene; Benzene, (2-isothiocyanatoethyl)-; PEITC; Phenylaethylsenfoel; PHENETHYLISOTHIOCYANATE; beta-Phenylethyl isothiocyanate; ISOTHIOCYANIC ACID, PHENETHYL ESTER; DTXSID5021120; 6U7TFK75KV; CHEBI:351346; NSC-87868
| 法规与食品接触 | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green No safety concern at current levels of intake when used as a flavouring agent |
|---|
| 已通报的危害声明 | H302, H319 (99.6%) |
|---|
2-苯基乙基异硫代氰酸酯 的 CAS 号为 2257-09-2，分子式 C9H9NS，分子量 163.05 g/mol。 UNII 6U7TFK75KV; ChEBI 351346; InChIKey IZJDOKYDEWTZSO-UHFFFAOYSA-N. Boiling Point: 139.00 to 140.00 °C. @ 11.00 mm Hg; Boiling Point: 139-140 °C; Solubility: 110 mg/L @ 20 °C (exp).
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 2-苯基乙基异硫代氰酸酯