2-Nitrophenyl isothiocyanate
Basic information
- CAS
2719-30-4- Standard SMILES
O=[N+]([O-])c1ccccc1N=C=S- InChIKey
CBWJHIXSVFDERH-UHFFFAOYSA-N- Molecular formula
- C7H4N2O2S
- Average molar mass
- 180.19 g/mol
- Monoisotopic mass
- 179.99934837
Names & identifiers
- Preferred name
- 2-Nitrophenyl isothiocyanate
- IUPAC
- 1-isothiocyanato-2-nitrobenzene
- English name
- 2-NITROPHENYL ISOCYANATE
- Molecular formula
- C7H4N2O2S
- Molecular weight
- 180.18
Names & synonyms
2-Nitrophenyl isothiocyanate2719-30-4DTXSID70181658NSC 203074RefChem:88741DTXCID10104149671-334-8CBWJHIXSVFDERH-UHFFFAOYSA-N1-Isothiocyanato-2-nitrobenzeneBenzene, isothiocyanatonitro-1-isothiocyanato-2-nitro-benzene28518-95-8
Show more names
ZINC04269449TIMTEC-BB SBB006627O-NITROPHENYL ISOCYANATE2-NITROPHENYL ISOCYANATE2-Nitrophenyl isothiocyate, 98%2-Nitrophenyl isothiocyanate--97%Benzene, 1-isothiocyanato-2-nitro-
Benzene, isothiocyanatonitro- (9CI)2-nitrobenzenisothiocyanateMFCD00041238NSC203074o-nitrophenyl isothiocyanateSCHEMBL613291-Isothiocyanato-2-nitrobenzene #ALBB-003140
Database identifiers
- CAS
2719-30-4- PubChem CID
- 137690
- DTXSID
DTXSID70181658- EC Number
- 671-334-8
- Nikkaji
- J1.412.444F
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 90.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 73 °C · 73 °C
- Boiling point
- 135 · 135-137 °C17 mm Hg(lit.)
- Flash point
- 230 °F · >230 °F
- Water Solubility
- Hydrolyzes with water.
- Sensitive
- Moisture Sensitive
- BRN
- 2719657 · 2719657
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- 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
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-27-36/37/39
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- HazardClass
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 (100%): 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 6 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 CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- ridadr
- 2811
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn,Xi
- safety_code
- 26-27-36/37/39
- hazard_class
- 6.1
- packing_group
- II
- 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
Applications
Uses2-Nitrophenyl isothiocyanate can react with pyridin-2-ylamine to get 2-nitrophenyl(2-pyridyl)thiourea. It is also used as pharmaceutical intermediates.
Suppliers
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Related reactions
15 records
Compound notes
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