Basic information
- CAS
659-49-4- Standard SMILES
Nc1ccc(N=O)cc1- InChIKey
SALQMMXSINGXMI-UHFFFAOYSA-N- Molecular formula
- C6H6N2O
- Average molar mass
- 122.12 g/mol
- Monoisotopic mass
- 122.04801282
Names & identifiers
- Preferred name
- 4-Nitrosoaniline
- IUPAC
- 4-nitrosoaniline
- English name
- 4-nitrosoaniline
- Molecular formula
- C6H6N2O
- Molecular weight
- 122.12
Names & synonyms
4-Nitrosoaniline659-49-4EINECS 211-535-6DTXSID40216108RefChem:526023DTXCID00138599211-535-6p-nitrosoanilineBenzenamine, 4-nitroso-4-NITROSOBENZENAMINEp-AminonitrosobenzeneAniline, p-nitroso-
Show more names
ELP6K8UF72SCHEMBL512004SCHEMBL637230AKOS006372230NS00035934
Database identifiers
- CAS
659-49-4- PubChem CID
- 69574
- DTXSID
DTXSID40216108- UNII
- ELP6K8UF72
- EC Number
- 211-535-6
- Nikkaji
- J96.488C
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.2
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 173.5 °C · 173.5°C
- Boiling point
- 227.52 °C · 227.52°C (rough estimate)
- Density
- 1.2236 · 1.2236 (rough estimate)
- refractive index
- 1.4738 · 1.4738 (estimate)
- InChI
- InChI=1S/C6H6N2O/c7-5-1-3-6(8-9)4-2-5/h1-4H,7H2
- InChIKey
- SALQMMXSINGXMI-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(N=O)C=C1
- CAS DataBase Reference
- 659 · 659-49-4
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
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
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Hazard information
Hazard Classes and Categories
Acute toxicity - category 4
Acute Tox. 4 *
Safety data
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 25-28
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
深圳摩科生化科技有限公司18627923403 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
2 records
Compound notes
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