1-(4-Isothiocyanatophenyl)-2-phenyldiazene
Basic information
- CAS
7612-96-6- Standard SMILES
S=C=Nc1ccc(N=Nc2ccccc2)cc1- InChIKey
ZTXNMMXJFVCQPD-UHFFFAOYSA-N- Molecular formula
- C13H9N3S
- Average molar mass
- 239.3 g/mol
- Monoisotopic mass
- 239.05171847
Names & identifiers
- Preferred name
- 1-(4-Isothiocyanatophenyl)-2-phenyldiazene
- IUPAC
- (4-isothiocyanatophenyl)-phenyldiazene
- English name
- 4-PHENYLAZOPHENYL ISOTHIOCYANATE
- Molecular formula
- C13H9N3S
- Molecular weight
- 239.3
Names & synonyms
7612-96-6RefChem:4257021-(4-Isothiocyanatophenyl)-2-phenyldiazene4-Phenylazophenyl isothiocyanatep-Phenylazophenyl isothiocyanate4-Phenylazophenylisothiocyanate(4-isothiocyanatophenyl)-phenyldiazeneMFCD00041092(E)-1-(4-Isothiocyanatophenyl)-2-phenyldiazeneISOTHIOCYANIC ACID, (p-PHENYLAZO)PHENYL ESTER905847-56-54-isothiocyanoazobenzene
Show more names
4-Isothiocyanatoazobenzene4-Phenylazophenyl isothiocyate, 98%4-Phenylazophenyl isothiocyanate-97%isothiocyanicacid,(p-phenylazo)phenylesterDiazene, 1-(4-isothiocyanatophenyl)-2-phenyl-
BRN 0745897(4-isothiocyanatophenyl)-phenyl-diazeneDiazene, (4-isothiocyanatophenyl)phenyl-(E)-(4-isothiocyanatophenyl)-phenyl-diazene3-16-00-00356 (Beilstein Handbook Reference)P-phenylazophenylisothiocyanateSCHEMBL4844278SCHEMBL4844291
Database identifiers
- CAS
7612-96-6- PubChem CID
- 24248
- DTXSID
DTXSID40877379- EC Number
- 671-332-7
- Nikkaji
- J41.505G
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 69.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 296
Experimental & physicochemical properties
LogP5.55
Physicochemical properties
- Melting point
- 94 °C · 94 °C
- Sensitive
- Moisture Sensitive
- BRN
- 745897 · 745897
- Symbol(GHS)
- 5 · GHS05,GHS06
- 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
- 2811 · 2811
- RTECS
- 9125000 · NX9125000
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
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
- rtecs
- NX9125000
- ridadr
- 2811
- risk_code
- 20/21/22-36/37/38
- Symbol(GHS)
- GHS05,GHS06
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- II
- Hazard statements
- H302-H312-H314-H318-H331
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Suppliers
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Related reactions
0 records
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Compound notes
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