4-Amino-2-chlorobenzonitrile
Basic information
- CAS
20925-27-3- Standard SMILES
N#Cc1ccc(N)cc1Cl- InChIKey
ZFBKYGFPUCUYIF-UHFFFAOYSA-N- Molecular formula
- C7H5ClN2
- Average molar mass
- 152.58 g/mol
- Monoisotopic mass
- 152.01412584
Names & identifiers
- Preferred name
- 4-Amino-2-chlorobenzonitrile
- IUPAC
- 4-amino-2-chlorobenzonitrile
- English name
- 4-Amino-2-chlorobenzonitrile
- Molecular formula
- C7H5ClN2
- Molecular weight
- 152.58
Names & synonyms
4-Amino-2-chlorobenzonitrile20925-27-3Benzonitrile, 4-amino-2-chloro-3-Chloro-4-cyanoaniline2-CHLORO-4-AMINOBENZONITRILEWYJ3C99GPFEINECS 244-114-0DTXSID20175082RefChem:97695DTXCID1097573244-114-0ZFBKYGFPUCUYIF-UHFFFAOYSA-N
Show more names
TIMTEC-BB SBB004052LABOTEST-BB LT001598924-Amino-2-chlorobenzonitrile >4-Amino-2-chlorobenzonitrile 99%4-AMINO-2-CHLOROBENZONITRILE, 98+%4-azanyl-2-chloro-benzenecarbonitrile
MFCD000359264-amino-2-chloro-benzonitrile4-cyano-3-chloroanilineUNII-WYJ3C99GPFSCHEMBL171717CK2152AC-4015GS-3416
Database identifiers
- CAS
20925-27-3- PubChem CID
- 88728
- DTXSID
DTXSID20175082- UNII
- WYJ3C99GPF
- EC Number
- 244-114-0
- Nikkaji
- J225.361E
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 116 · 116-118 °C(lit.)
- Boiling point
- 339.5 · 339.5±27.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 0.67 · 0.67±0.10(Predicted)
- color
- White to Light yellow to Light orange
- BRN
- 2936425 · 2936425
- InChI
- 1S/C7H5ClN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
- InChIKey
- ZFBKYGFPUCUYIF-UHFFFAOYSA-N
- SMILES
- Nc1ccc(C#N)c(Cl)c1
- CAS DataBase Reference
- 20925 · 20925-27-3(CAS DataBase Reference)
- FDA UNII
- 3 C99GPF · WYJ3C99GPF
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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
This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.
Danger
H301 (10.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, 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 InformationStatus: Active Update: 06-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33507
Hazard Classes and CategoriesAcute Tox. 3 (10.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 2926907090
- risk_code
- 22-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi,N
- hazard_note
- Harmful/Irritant
- safety_code
- 22-24/25-36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses4-Amino-2-chlorobenzonitrile is commonly used as an organic reagent.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
60 records
Compound notes
Loading…