4-Methyl-2-nitrophenyl isothiocyanate
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Basic information
- CAS
17614-74-3- Standard SMILES
Cc1ccc(N=C=S)c([N+](=O)[O-])c1- InChIKey
CUQUTWSUXWDJKF-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2S
- Average molar mass
- 194.21 g/mol
- Monoisotopic mass
- 194.01499843
Names & identifiers
- Preferred name
- 4-Methyl-2-nitrophenyl isothiocyanate
- IUPAC
- 1-isothiocyanato-4-methyl-2-nitrobenzene
- English name
- 4-Methyl-2-nitrophenyl isothiocyanate
- Molecular formula
- C8H6N2O2S
- Molecular weight
- 194.21
Names & synonyms
4-Methyl-2-nitrophenyl isothiocyanate17614-74-3DTXSID30170088RefChem:99737DTXCID1092579CUQUTWSUXWDJKF-UHFFFAOYSA-N1-Isothiocyanato-4-methyl-2-nitrobenzene4-METHYL-2-NITROPHENylisoTHIOCYANATEMFCD000412484-methyl-2-nitrobenzenisothiocyanateSCHEMBL1457428ALBB-003137
Show more names
4-Methyl-2-nitrophenyl isothiocyate4-METHYL-2-NITROPHENYL ISOTHIOCYANATE 97%Benzene, 1-isothiocyanato-4-methyl-2-nitro-
4-Methy-2-Nitrophenyl isothiocyanateBBL017491GEO-01898SBB051232STK448968AKOS003345459SY328111VS-06213
Database identifiers
- CAS
17614-74-3- PubChem CID
- 140258
- DTXSID
DTXSID30170088- EC Number
- 671-345-8
- Nikkaji
- J266.799A
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 90.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Melting point
- 61 · 61-65 °C(lit.)
- Boiling point
- 347.3 · 347.3±35.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- Sensitive
- Moisture Sensitive
- BRN
- 2969500 · 2969500
- CAS DataBase Reference
- 17614 · 17614-74-3(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
- 280 · P280-P303+P361+P353-P305+P351+P338-P309-P310
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-27-36/37/39-45
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
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
Danger
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (20%)
Safety data
- wgk
- 3
- ridadr
- 2811
- risk_code
- 34
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- C,Xi
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H314-H318-H331
- Precautionary statements
- P280-P303+P361+P353-P305+P351+P338-P309-P310
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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