Basic information
- CAS
21382-98-9- Standard SMILES
CSc1ccc(C#N)cc1- InChIKey
RPVGEEHGKIFQFO-UHFFFAOYSA-N- Molecular formula
- C8H7NS
- Average molar mass
- 149.21 g/mol
- Monoisotopic mass
- 149.02992022
Names & identifiers
- Preferred name
- 4-(Methylthio)benzonitrile
- IUPAC
- 4-methylsulfanylbenzonitrile
- English name
- 4-(Methylthio)benzonitrile
- Molecular formula
- C8H7NS
- Molecular weight
- 149.21
Names & synonyms
4-(Methylthio)benzonitrile21382-98-9DTXSID40343620RefChem:516401DTXCID30294697628-745-24-methylsulfanylbenzonitrile4-(Methylsulfanyl)benzonitrile4-Methylthio benzonitrile4-cyanothioanisoleBenzonitrile, 4-(methylthio)-MFCD00010381
Show more names
4-(METHYLTHIO)BENZONP-METHYLTHIO BENZONITRILEMethyl 4-cyanophenyl sulfideMethyl(4-cyanophenyl) sulfide4-Cyanophenyl(methyl) sulfide1-Cyano-4-(Methylthio)benzene
4-cyano-thioanisole4-methylsulfanyl-benzonitrileSCHEMBL1145161WAA38298CS-0008336EN300-1853764-methylthiobenzenecarbonitrile1-Cyano-4-(methylthio)benzene; 4-(Methylthio)benzonitrile
Database identifiers
- CAS
21382-98-9- PubChem CID
- 590960
- DTXSID
DTXSID40343620- EC Number
- 628-745-2
- Nikkaji
- J267.199I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 61 · 61-63 °C(lit.)
- Boiling point
- 272 °C · 272 °C(lit.)
- Density
- 1.1442 · 1.1442 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- form
- solid
- Water Solubility
- Insoluble in water.
- BRN
- 2079565 · 2079565
- InChI
- 1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
- InChIKey
- RPVGEEHGKIFQFO-UHFFFAOYSA-N
- SMILES
- CSc1ccc(cc1)C#N
- CAS DataBase Reference
- 21382 · 21382-98-9(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzonitrile, 4-(methylthio)- (21382-98-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2930909899 · 2930909899
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 2930909899
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses4-(Methylthio)benzonitrile was used in the preparation of 4-cyanobenzenethiol.
General DescriptionSurface-enhanced Raman scattering of 4-(methylthio)benzonitrile adsorbed on silver surface has been investigated.
Upstream & downstream products
Downstream products
Suppliers70 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
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Related reactions
57 records
Compound notes
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