十二(烷)酸苄酯苯基酯（CAS 622-78-6）：分子式 C8H7NS、分子量 149.21。
| CAS号 | 622-78-6 |
|---|---|
| 分子式 | C8H7NS |
| 分子量 | 149.21 |
| 熔点 | 41 °C |
| 沸点 | 242.00 to 243.00 °C. @ 760.00 mm Hg |
| LogP | 3.16 |
| 应用领域 | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Benzene、(isothiocyanatomethyl)-: ACTIVE |
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Benzene、(isothiocyanatomethyl)-: ACTIVE。
十二(烷)酸苄酯苯基酯 是一种化工化合物，登记 CAS 号为 622-78-6，分子式 C8H7NS（分子量 149.21）。
登记 CAS 号：622-78-6
其分子式 C8H7NS 由 8 个碳、7 个氢、1 个氮、1 个硫 组成。
别名/同义词：十二(烷)酸苄酯苯基酯 · Benzyl isothiocyanate
十二(烷)酸苄酯苯基酯 的 CAS 登记号为 622-78-6。
分子式 C8H7NS，分子量 149.21。
别名/同义词：十二(烷)酸苄酯苯基酯、Benzyl isothiocyanate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Benzene、(isothiocyanatomethyl)-: ACTIVE。
十二(烷)酸苄酯苯基酯（CAS 622-78-6）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 622-78-6 |
|---|---|
| PubChem CID | 2346 |
| Molecular formula | C8H7NS |
| Molecular weight | 149.03 g/mol |
| IUPAC name | isothiocyanatomethylbenzene |
| InChIKey | MDKCFLQDBWCQCV-UHFFFAOYSA-N |
| UNII (FDA) | 871J6YOR8Q |
| ChEBI ID | CHEBI:17484 |
| FEMA number | 4428 |
| JECFA number | 1562 |
| Molecular Weight | 149.21 |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 149.02992040 |
| Monoisotopic Mass | 149.02992040 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 10 |
| Boiling Point | 242.00 to 243.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 243 °C |
| Melting Point | 41 °C |
| Solubility | 0.109 mg/mL at 25 °C |
| Density | 1.121-1.127 |
| LogP | 3.16 |
| Refractive Index | 1.600-1.606 |
benzyl isothiocyanate; 622-78-6; Benzylisothiocyanate; (Isothiocyanatomethyl)benzene; Benzylsenfoel; Tromacaps; Tromalyt; Urogran; Benzene, (isothiocyanatomethyl)-; Isothiocyanic acid, benzyl ester; isothiocyanatomethylbenzene; BITC; DTXSID0020155; phenylmethyl isothiocyanate; PMITC cpd; 871J6YOR8Q
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent No safety concern at current levels of intake when used as a flavouring agent ">TRS 934-JECFA 65/64 |
|---|
| Reported hazard statements | H319 (99.7%), H335 (99.6%) |
|---|
H319 (99.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (99.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Benzyl isothiocyanate is identified by CAS 622-78-6, molecular formula C8H7NS and molecular weight 149.03 g/mol. UNII 871J6YOR8Q; ChEBI 17484; InChIKey MDKCFLQDBWCQCV-UHFFFAOYSA-N. Boiling Point: 242.00 to 243.00 °C. @ 760.00 mm Hg; Boiling Point: 243 °C; Melting Point: 41 °C.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Benzyl isothiocyanate