Basic information
- CAS
37141-50-7- Standard SMILES
Cc1cccc(CSC#N)c1- InChIKey
NSGWUGKMTAEVPQ-UHFFFAOYSA-N- Molecular formula
- C9H9NS
- Average molar mass
- 163.24 g/mol
- Monoisotopic mass
- 163.04557046
Names & identifiers
- Preferred name
- 3-Methylbenzyl thiocyanate
- IUPAC
- (3-methylphenyl)methyl thiocyanate
- English name
- m-methylbenzyl thiocyanate
- Molecular formula
- C9H9NS
- Molecular weight
- 163.24
Names & synonyms
3-methylbenzyl thiocyanateRefChem:504151654-956-437141-50-7(3-methylphenyl)methyl thiocyanatem-Methylbenzyl thiocyanate1-Methyl-3-(thiocyanatomethyl)benzeneFGK68M7VN4NSC-969743-Methylbenzylthiocyanate{[(3-methylphenyl)methyl]sulfanyl}carbonitrileNSC96974
Show more names
3-Methylbenzyl thiocyate, 98%Thiocyanic acid (3-methylphenyl)methyl ester
EINECS 253-365-5Thiocyanic acid,(3-methylphenyl)methyl esterUNII-FGK68M7VN4SCHEMBL468487DTXSID50958345NSC 96974AKOS006272032NS00057640
Database identifiers
- CAS
37141-50-7- PubChem CID
- 97015
- DTXSID
DTXSID50958345- UNII
- FGK68M7VN4
- EC Number
- 253-365-5
- Nikkaji
- J260.744A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- FDA UNII
- 68 M7VN4 · FGK68M7VN4
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers5 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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