Completing data — refresh the page later to see the latest
Basic information
- CAS
3012-37-1- Standard SMILES
N#CSCc1ccccc1- InChIKey
ABNDFSOIUFLJAH-UHFFFAOYSA-N- Molecular formula
- C8H7NS
- Average molar mass
- 149.21 g/mol
- Monoisotopic mass
- 149.02992022
Overview
Benzyl thiocyanate is a member of thiocyanates.
Names & identifiers
- Preferred name
- Benzyl Thiocyanate
- IUPAC
- benzyl thiocyanate
- English name
- Benzyl thiocyanate
- Molecular formula
- C8H7NS
- Molecular weight
- 149.21
Names & synonyms
Benzyl thiocyanate3012-37-1TropeolinThiocyanic acid, phenylmethyl esterSolvat 14BENZYLTHIOCYANATE(benzylsulfanyl)carbonitrilealpha-ThiocyanatotolueneDTXSID5020156YX8TAO9O90CHEBI:16017NSC-1729
Show more names
Troeolinsolvat14BENZYL RHODANIDEBenzylthiocyanideBeazyl thiocyanatea-Thiocyanatotoluene
NSC-130266DTXCID90156RefChem:118903221-144-2BenzylrhodonidThiocyanic acid, benzyl esterThiocyanic acid benzyl esterBenzyl-thiocyanate
Database identifiers
- CAS
3012-37-1- PubChem CID
- 18170
- DTXSID
DTXSID5020156- ChEMBL
CHEMBL2251721- ChEBI
CHEBI:16017- UNII
- YX8TAO9O90
- EC Number
- 221-144-2
- Nikkaji
- J7.663E
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
LogP1.99
Melting Point41 - 42 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 39 · 39-41 °C (lit.) 39-41 °C
- Boiling point
- 230 · 230-235 °C (lit.)
- Density
- 1.32 · 1.32
- refractive index
- 1.6 · 1.6000 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 20 °C · Store at <= 20°C.
- solubility
- 0.5 g/10 · diethyl ether: soluble0.5g/10 mL, clear to very faintly turbid, colorless to almost colorless
- form
- Solid
- color
- Orange-red crystals or solid
- Water Solubility
- insoluble
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzyl thiocyanate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XK8155000
- ridadr
- UN 1759 8/PG 2
- hs_code
- 29309070
- Toxicity
- LDLo ipr-rat: 40 mg/kg ARZNAD 16,870,66ipr-mus LD50:17 mg/kg PCBPBS 2,95,72scu-mus LD50:100 mg/kg JJPAAZ 3,99,54
- risk_code
- 20/21/22-32
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 13-36/37-50A
- hazard_class
- 6.1
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing InformationThiocyanic acid, phenylmethyl ester: ACTIVE
Applications
DescriptionBenzyl thiocyanate undergoes regioselective bond dissociation during its electrochemical reduction in acetonitrile at an inert electrode. It is added to stimulate the chlortetracycline biosynthesis during industrial fermentations. It undergoes biotransformation into dibenzyl disulphide by Streptomyces aureofaciens.
UsesBenzyl Thiocyanate is found to increase the protein production of Streptomyces aureofaciens. Inhibits methylazoxymethanol acetate-induced intestinal carcinogenesis and reduces unscheduled DNA synthesi s for some genotoxic carcinogens in rats.
UsesBenzyl thiocyanate was used to study the effects of various dietary compounds on the α-hydroxylation of N-nitrosopyrrolidine in male F344 rats in vitro.
General DescriptionBenzyl thiocyanate undergoes regioselective bond dissociation during its electrochemical reduction in acetonitrile at an inert electrode. It is added to stimulate the chlortetracycline biosynthesis during industrial fermentations. It undergoes biotransformation into dibenzyl disulphide by Streptomyces aureofaciens.
Upstream & downstream products
Downstream products
Related reactions
6 records
Compound notes
Loading…