Basic information
- CAS
39263-32-6- Standard SMILES
N#Cc1cc(Br)ccc1N- InChIKey
OATYCBHROMXWJO-UHFFFAOYSA-N- Molecular formula
- C7H5BrN2
- Average molar mass
- 197.03 g/mol
- Monoisotopic mass
- 195.96361026
Names & identifiers
- Preferred name
- 2-Amino-5-bromobenzonitrile
- IUPAC
- 2-amino-5-bromobenzonitrile
- English name
- 2-Amino-5-bromobenzonitrile
- Molecular formula
- C7H5BrN2
- Molecular weight
- 197.03
Names & synonyms
2-Amino-5-bromobenzonitrile39263-32-6DTXSID80192513EINECS 254-387-8RefChem:85252DTXCID20115004254-387-85-Bromoanthranilonitrile4-Bromo-2-cyanoaniline2-Amino-5-bromo-benzonitrileMFCD001589462-amino-5-bromobenzenecarbonitrile
Show more names
2-amino-5-bromobenzoltrile2-Amino-5-bromobenzonitrile >2-AMINO-5-BROMOBENZONITRILE 97%2-Amino-5-bromobenzonitrile,97%2-Amino-5-bromobenzonitrile ,99%
5-bromo-anthranilonitrileJS-191C2-Amino-5-bromobenzonitrile, 96%MB00791PD1313002-amino-5-brombenzonitrileEN300-108664Benzonitrile, 2-amino-5-bromo-
Database identifiers
- CAS
39263-32-6- PubChem CID
- 429740
- DTXSID
DTXSID80192513- EC Number
- 254-387-8
- Nikkaji
- J261.358A
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 96 · 96-100 °C(lit.)
- Boiling point
- 288.4 · 288.4±25.0 °C(Predicted)
- Density
- 1.648 · 1.6480 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Soluble in methanol.
- pka
- 1.11 · 1.11±0.10(Predicted)
- form
- Crystalline Powder
- color
- Off-white to pale brown
- InChI
- InChI=1S/C7H5BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
- InChIKey
- OATYCBHROMXWJO-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC(Br)=CC=C1N
- CAS DataBase Reference
- 39263 · 39263-32-6(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
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 46) of reports.
Warning
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 02-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18646
Hazard Classes and CategoriesAcute Tox. 4 (89.1%)
Safety data
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 20/21/22-43-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37-36/37/39-26-22
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H331-H335-H301-H315-H319-H302-H312-H317-H332
Chemistry & industry
Applications
Description2-Amino-5-bromo-benzonitrile is a heterocyclic building block. It has been used in the synthesis of copper-ligand coordination complexes and 4-amino-3-benzimidazol-2-ylhydroquinolin-2-one-based multi-targeted receptor tyrosine kinase (RTK) inhibitors with anticancer activity.
Uses2-Amino-5-bromobenzonitrile can react with Oxalic acid dimethyl ester to get 5-Bromo-N-methylanthranilonitrile.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
64 records
Compound notes
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