Benzoyl isothiocyanate
NSC 29259 · Benzoylthiocarbimide · Benzoylisothiocyante · Benzoylisothiocyanat · BENZOYL ISOTHIOCYANATE · Epinastine Impurity 29 · N-BENZOYLISOTHIOCYANATE · BenzoylIsothiocyanate>Benzoyl isothiocyate, 98%
Identifiers & Physical Properties
| CAS No. | 532-55-8 |
|---|---|
| Molecular formula | C8H5NOS |
| Average molar mass | 163.2 g/mol |
| Monoisotopic mass | 163.00918478 g/mol |
| SMILES | O=C(N=C=S)c1ccccc1 |
| InChIKey | CPEKAXYCDKETEN-UHFFFAOYSA-N |
| PubChem CID | 68284 |
| EC No. | 208-540-0 |
| DTXSID | DTXSID00201257 |
Chemical & Physical Properties
| XLogP | 3.2 |
|---|---|
| Topological polar surface area | 61.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 190 |
| SpringerMaterials Properties | Chemical shift |
| Melting point | 128 °C |
| Boiling point | 128-131 °C/15 mmHg (lit.) |
| Density | 1.214 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.6354(lit.) |
| Flash point | >230 °F |
| Storage conditions | 2-8°C |
| Solubility | Chloroformalmost insoluble |
| Physical state | Liquid |
| Color | Clear yellow to orange-brown |
| Specific gravity | 1.214 |
| Sensitivity | Moisture Sensitive/Lachrymatory |
| Merck | 14,1114 |
| BRN | 606716 |
| InChI | 1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H |
| InChIKey | CPEKAXYCDKETEN-UHFFFAOYSA-N |
| SMILES | O=C(N=C=S)c1ccccc1 |
| CAS DataBase Reference | 532-55-8(CAS DataBase Reference) |
| FDA UNII | U8J7Q32B86 |
| NIST Chemistry Reference | Benzoyl isothiocyanate(532-55-8) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H317-H318 |
| GHS precautionary statements | P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | T,Xi |
| Risk statements (R) | 25-32-36-43-42/43-36/37/38-20/21/22 |
| Safety statements (S) | 26-36/37-45-36/37/39 |
| UN transport number | UN 2810 6.1/PG 3 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Lachrymatory/Moisture Sensitive |
| TSCA inventory status | T |
| Hazard class | 6.1Acute Tox. 3 OralEye Dam. 1Skin Sens. 1 |
| Packing group | III |
| Customs code | 29309070 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH301 (87.8%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Benzoyl isothiocyanate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (87.8%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | T |
| UN transport number | UN 2810 6.1/PG 3 |
| Customs code | 29309070 |
| Risk statements (R) | 25-32-36-43-42/43-36/37/38-20/21/22 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS06 |
| Hazard symbols | T,Xi |
| hazard_note | Lachrymatory/Moisture Sensitive |
| Safety statements (S) | 26-36/37-45-36/37/39 |
| Hazard class | 6.1Acute Tox. 3 OralEye Dam. 1Skin Sens. 1 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Packing group | III |
| GHS hazard statements | H301-H317-H318 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 |
Applications & Uses
Description
Benzoyl isothiocyanate is a chemical compound commonly used in organic synthesis and as a reagent in the pharmaceutical industry. It finds applications in producing dyes, pesticides, and pharmaceutical intermediates. Safety precautions must be taken when handling this compound as it can irritate the skin, eyes, and respiratory system. It should be stored in a tightly sealed container from heat sources or open flames. Proper ventilation and personal protective equipment such as gloves and goggles should be used during handling. Benzoyl isothiocyanate may have environmental impacts if not properly disposed of according to local regulations. Not for human consumption.
Uses
Benzoyl isothiocyanate has been used in the preparation of:1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea, new thiourea derivativeguanine