Basic information
- CAS
619-72-7- Standard SMILES
N#Cc1ccc([N+](=O)[O-])cc1- InChIKey
NKJIFDNZPGLLSH-UHFFFAOYSA-N- Molecular formula
- C7H4N2O2
- Average molar mass
- 148.12 g/mol
- Monoisotopic mass
- 148.02727737
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Nitrobenzonitrile
- IUPAC
- 4-nitrobenzonitrile
- English name
- 4-Nitrobenzonitrile
- Molecular formula
- C7H4N2O2
- Molecular weight
- 148.12
Names & synonyms
4-Nitrobenzonitrile619-72-7Benzonitrile, 4-nitro-4-CyanonitrobenzeneP-NITROBENZONITRILEp-CyanonitrobenzeneBenzonitrile, p-nitro-4QKT535WUANSC-5383DTXSID7060706RefChem:100049DTXCID6043179
Show more names
Nitrobenzonitrile4-nitro-benzonitrilP-NitroAKOS B004099Of nitrobenzenep-nitro-benzonitril
210-610-04-nitrobenzenecarbonitrile4-nitro-benzonitrileMFCD00007279CCRIS 23281-cyano-4-nitrobenzeneNSC 5383EINECS 210-610-0
Database identifiers
- CAS
619-72-7- PubChem CID
- 12090
- DTXSID
DTXSID7060706- UNII
- 4QKT535WUA
- EC Number
- 210-610-0
- Nikkaji
- J47.813J
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.25
Physicochemical properties
- Melting point
- 144 · 144-147 °C(lit.)
- Boiling point
- 268.69 °C · 268.69°C (rough estimate)
- Density
- 1.4015 · 1.4015 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 1.65 g/l · 1.65g/l slightly soluble
- form
- Fine Crystalline Powder
- color
- Yellow
- BRN
- 972078 · 972078
- InChI
- InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
- InChIKey
- NKJIFDNZPGLLSH-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C([N+]([O-])=O)C=C1
- CAS DataBase Reference
- 619 · 619-72-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 QKT535WUA · 4QKT535WUA
- NIST Chemistry Reference
- 4 · Benzonitrile, 4-nitro-(619-72-7)
- EPA Substance Registry System
- 4 · Benzonitrile, 4-nitro- (619-72-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H311+H331
- Precautionary statements
- 261 · P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T
- Risk Statements
- 23 · 23/24/25-36/37/38
- Safety Statements
- 36 · 36/37/39-45-28A-36/37-22-26
- RIDADR
- 2811 · UN 2811 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 4903500 · DI4903500
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29269095 · 29269095
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 OralAcute · Acute Tox. 2 OralAcute Tox. 3 DermalAcute Tox. 3 Inhalation
- Limited Quantities
- 0.5 Kg · 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 44.6% (37 of 83) of reports.
Danger
H300 (55.4%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 83 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4-Nitrobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 2 (55.4%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DI4903500
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 29269095
- risk_code
- 23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 36/37/39-45-28A-36/37-22-26
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H300-H311+H331
- Limited Quantities
- 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 2 OralAcute Tox. 3 DermalAcute Tox. 3 Inhalation
- Precautionary statements
- P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-nitro-: ACTIVE
Preparation methods
PreparationA good alternative reagent for aromatic amines bearing electron-withdrawing substituents is sodium perborate in acetic acid. 4-Nitrobenzonitrile was prepared (91%) from 4-aminobenzonitrile with this reagent.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
39 records
Compound notes
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