Basic information
- Standard SMILES
N#Cc1ccc(N)cc1- InChIKey
YBAZINRZQSAIAY-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.0530982
Names & identifiers
- Preferred name
- 4-Aminobenzonitrile
- IUPAC
- 4-aminobenzonitrile
- English name
- 4-Aminobenzonitrile
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
4-Aminobenzonitrile873-74-54-CyanoanilineP-AMINOBENZONITRILEp-CyanoanilineBenzonitrile, 4-amino-Benzonitrile, p-amino-1-Amino-4-cyanobenzenePB8V69Y76TDTXSID0061240NSC-7625para-aminobenzonitrile
Show more names
4-AMinobenzonitirlePABNNSC 7625AKOS 91151AKOS B029065p-cyano-anilin
RefChem:97838DTXCID3048578212-850-1Aniline, p-cyano-MFCD000078214-amino-benzonitrilep-Cyanophenylamineaniline, 4-cyano-
Database identifiers
- CAS
873-74-5- PubChem CID
- 13396
- DTXSID
DTXSID0061240- UNII
- PB8V69Y76T
- EC Number
- 212-850-1
- Nikkaji
- J46.531C
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
Vapor Pressure0.00887 [mmHg]
Physical DescriptionOff-white crystalline powder; Slightly soluble in water; [MSDSonline]
Physicochemical properties
- Melting point
- 83 · 83-85 °C(lit.)
- Boiling point
- 167 °C · 167 °C / 1mmHg
- Density
- 1.1151 · 1.1151 (rough estimate)
- vapor pressure
- 0.002 · 0.002-0.005Pa at 20-25℃
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Crystalline Powder Chunks
- pka
- 1.74 · 1.74(at 25℃)
- color
- Off-white or beige to orange-yellow
- Water Solubility
- Soluble in ethyl acetate, dichloromethane and chloroform. Insoluble in water.
- BRN
- 774507 · 774507
- Stability
- Toxic
- InChI
- 1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
- InChIKey
- YBAZINRZQSAIAY-UHFFFAOYSA-N
- SMILES
- Nc1ccc(cc1)C#N
- LogP
- 1 at · 1 at 20℃ and pH7
- CAS DataBase Reference
- 873 · 873-74-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 V69Y76T · PB8V69Y76T
- NIST Chemistry Reference
- 4 · Benzonitrile, 4-amino-(873-74-5)
- EPA Substance Registry System
- 4 · Benzonitrile, 4-amino- (873-74-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302-H341-H412
- Precautionary statements
- 202 · P202-P264-P270-P273-P301+P312-P308+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 2320000 · BX2320000
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Muta. 2
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (88.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (14.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (11.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (10.4%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (10.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Status: Active Update: 04-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25637；Status: Active Update: 05-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17688
4-Aminobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn eye irritant; [eChemPortal: ERMA] An irritant; Effects in high-dose animal studies include cyanosis; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 3 (88.1%)；Acute Tox. 4 (11.9%)；Acute Tox. 3 (14.9%)；Skin Irrit. 2 (11.9%)；Eye Irrit. 2A (88.1%)；Acute Tox. 3 (10.4%)；STOT SE 3 (10.4%)
Regulatory information
Regulatory Information
Status: Active Update: 04-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25637；Status: Active Update: 05-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17688
4-Aminobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BX2320000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29269095
- risk_code
- 22-36-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H341-H412
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Muta. 2
- Precautionary statements
- P202-P264-P270-P273-P301+P312-P308+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-amino-: ACTIVE
Applications
Uses4-Aminobenzonitrile is used as an amino substituted benzonitrile with hypotensive activity and as a radioprotective agent. It is also used as a derivatization reagent in the capillary zone electrophoretic analysis of aldoses, ketoses and uronic acid. Further, it is used in the preparation of methacrylic monomers containing pendant azobenzene structures and polythiophenes containing an azobenzene moiety in the side-chain.
Upstream & downstream products
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