Basic information
- Standard SMILES
N#Cc1cc([N+](=O)[O-])ccc1N- InChIKey
MGCGMYPNXAFGFA-UHFFFAOYSA-N- Molecular formula
- C7H5N3O2
- Average molar mass
- 163.13 g/mol
- Monoisotopic mass
- 163.0381764
Names & identifiers
- Preferred name
- 2-Amino-5-nitrobenzonitrile
- IUPAC
- 2-amino-5-nitrobenzonitrile
- English name
- 5-Nitroanthranilonitrile
- Molecular formula
- C7H5N3O2
- Molecular weight
- 163.13
Names & synonyms
2-Amino-5-nitrobenzonitrile17420-30-35-Nitroanthranilonitrile2-Cyano-4-nitroanilineBenzonitrile, 2-amino-5-nitro-Anthranilonitrile, 5-nitro-2-Kyan-4-nitroanilin2-Kyan-4-nitroanilin [Czech]SEZ79WRA1JCCRIS 9092DTXSID0038839BRN 1425714
Show more names
5-Nitroanthranilonit4-Nitro-2-cyananiline2-Cyan-4-nitroaniline2-CYNO-4 NITRO ANILINE2-cyano-4-nitro-anilin5-nitro-anthranilonitril
ANILINE, 2-CYANO-4-NITRO-EINECS 241-446-84-NITRO-2-CYANOANILINEDTXCID80188393-14-00-00980 (Beilstein Handbook Reference)AMINO-5-NITROBENZONITRILE, 2-2Kyan4nitroanilin2Cyano4nitroaniline
Database identifiers
- CAS
17420-30-3- PubChem CID
- 28532
- DTXSID
DTXSID0038839- ChEMBL
CHEMBL3560683- UNII
- SEZ79WRA1J
- EC Number
- 241-446-8
- Nikkaji
- J55.215A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 95.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitroanilines
Physical DescriptionYellow powder; [Alfa Aesar MSDS]
Collision Cross Section125.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0038839]
Physicochemical properties
- Melting point
- 200 · 200-207 °C(lit.)
- Boiling point
- 290.19 °C · 290.19°C (rough estimate)
- Density
- 1.4141 · 1.4141 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 234 °C · 234 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly)
- form
- Solid
- pka
- -1.97 · -1.97±0.10(Predicted)
- color
- Dark Yellow
- BRN
- 1425714 · 1425714
- InChI
- InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2
- InChIKey
- MGCGMYPNXAFGFA-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC([N+]([O-])=O)=CC=C1N
- CAS DataBase Reference
- 17420 · 17420-30-3(CAS DataBase Reference)
- FDA UNII
- 79 WRA1J · SEZ79WRA1J
- EPA Substance Registry System
- 2 · Benzonitrile, 2-amino-5-nitro- (17420-30-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 22 · 22-24/25-36-26
- WGK Germany
- 2 · 2
- RTECS
- 2500000 · BX2500000
- TSCA
- TSCA listed
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 50 · mouse,LD50,oral,6710mg/kg (6710mg/kg),Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(1), Pg. 50, 1986.
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 56.2% (9 of 16) of all reports.
Warning
H315 (37.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 16 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory InformationStatus: No longer Valid Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31682
Hazards SummaryCauses impaired liver function tests, changes in liver weight, and other blood changes in 30-day intermittent oral studies of rats; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See NITRILES. See p-Nitroaniline.
Hazard Classes and Categories
Skin Irrit. 2 (37.5%)
Acute toxicity (Oral) - Category 5
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BX2500000
- hs_code
- 29269090
- Toxicity
- mouse,LD50,oral,6710mg/kg (6710mg/kg),Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(1), Pg. 50, 1986.
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 2-amino-5-nitro-: ACTIVE
Applications
Uses5-Nitroanthranilonitrile is mainly used in the synthesis of disperse dyes and is an important intermediate for disperse dyes. It is used to synthesize various high-temperature or medium-temperature disperse dyes such as Disperse Ruby SE-GFL, Disperse Scarlet S-FL, Disperse Blue SE-2R, and Disperse Violet SR.
Upstream & downstream products
Upstream raw materials
Downstream products
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