3-Methylbenzyl isothiocyanate
Basic information
- CAS
3696-66-0- Standard SMILES
Cc1cccc(CN=C=S)c1- InChIKey
NUXFAFWRXGFTQJ-UHFFFAOYSA-N- Molecular formula
- C9H9NS
- Average molar mass
- 163.24 g/mol
- Monoisotopic mass
- 163.04557046
Names & identifiers
- Preferred name
- 3-Methylbenzyl isothiocyanate
- IUPAC
- 1-(isothiocyanatomethyl)-3-methylbenzene
- English name
- 3-Methylbenzyl isothiocyanate
- Molecular formula
- C9H9NS
- Molecular weight
- 163.24
Names & synonyms
3-Methylbenzyl isothiocyanate3696-66-0DTXSID20190457RefChem:94838DTXCID30112948NUXFAFWRXGFTQJ-UHFFFAOYSA-N1-(Isothiocyanatomethyl)-3-methylbenzene3-MethylbenzylisothiocyanateMFCD000604101-(isothiocyanatomethyl)-3-methyl-benzeneBenzene, 1-(isothiocyanatomethyl)-3-methyl-SCHEMBL2341886
Show more names
3-Methylbenzyl isothiocyate, 99%Benzene,1-(isothiocyanatomethyl)-3-methyl-
SCHEMBL27412838SCHEMBL41766183GEO-02500AKOS010126920FS-47371-(Isothiocyanatomethyl)-3-methylbenzene #DB-049045F009520
Database identifiers
- CAS
3696-66-0- PubChem CID
- 138010
- DTXSID
DTXSID20190457
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Boiling point
- 127 °C · 127 °C
- Density
- 1.09 · 1.09
- form
- Liquid
- Specific Gravity
- 1.09 · 1.09
- color
- Pale brown
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 2810 · 2810
- HazardClass
- IRRITANT-HARMFUL
- Limited Quantities
- 5 L · 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 & 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
- ridadr
- 2810
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS06
- safety_code
- 26-36/37/39
- hazard_class
- 8
- Hazard statements
- H302-H312-H314-H318-H331
- 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)
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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