Basic information
- CAS
586-96-9- Standard SMILES
O=Nc1ccccc1- InChIKey
NLRKCXQQSUWLCH-UHFFFAOYSA-N- Molecular formula
- C6H5NO
- Average molar mass
- 107.11 g/mol
- Monoisotopic mass
- 107.03711378
Overview
Nitrosobenzene is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a member of benzenes and a nitroso compound. It is functionally related to a benzene.
Names & identifiers
- Preferred name
- Nitrosobenzene
- IUPAC
- nitrosobenzene
- English name
- Nitrosobenzene
- Molecular formula
- C6H5NO
- Molecular weight
- 107.11
Names & synonyms
NITROSOBENZENE586-96-9Benzene, nitroso-ZI9W9E8G2ZCHEBI:27986NSC-66479DTXSID7060417RefChem:166122DTXCID6042444209-591-1NOBMFCD00002059
Show more names
Niterosobenzenebenzene,nitroso-p-nitrosobenzene1-NitrosobenzeneNitrosobenzene>Nitrosobenzene,NOB
CHEMBL98797NSC66479EINECS 209-591-1NSC 66479UNII-ZI9W9E8G2Znitrosobenzolnitroso benzenenitroso-benzen
Database identifiers
- CAS
586-96-9- PubChem CID
- 11473
- DTXSID
DTXSID7060417- ChEMBL
CHEMBL98797- ChEBI
CHEBI:27986- UNII
- ZI9W9E8G2Z
- EC Number
- 209-591-1
- Nikkaji
- J71.610C
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 76.6
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.86
Physicochemical properties
- Melting point
- 65 · 65-69 °C (lit.)
- Boiling point
- 59 °C/18 · 59 °C/18 mmHg (lit.)
- Density
- 1.1697 · 1.1697 (rough estimate)
- refractive index
- 1.5389 · 1.5389 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Solid
- color
- White to Brown
- BRN
- 605688 · 605688
- Stability
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
- InChIKey
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzene, nitroso-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- F
- 9-23
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA6497525
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29042000
- risk_code
- 20/21-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36/37-45
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, nitroso-: ACTIVE
Applications
UsesSpin trap reagent. Has been used in the study of oxidative DNA damage and nitroso-compound-induced respiratory burst in neutrophils3,4.
UsesSpin trap. Undergoes various addition, reduction, and oxidation reactions.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers93 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
54 records
Compound notes
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