2-Amino-3-bromo-5-nitrobenzonitrile
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Basic information
- CAS
17601-94-4- Standard SMILES
N#Cc1cc([N+](=O)[O-])cc(Br)c1N- InChIKey
MUHLVSZIVTURCZ-UHFFFAOYSA-N- Molecular formula
- C7H4BrN3O2
- Average molar mass
- 242.03 g/mol
- Monoisotopic mass
- 240.94868847
Names & identifiers
- Preferred name
- 2-Amino-3-bromo-5-nitrobenzonitrile
- IUPAC
- 2-amino-3-bromo-5-nitrobenzonitrile
- English name
- 2-Amino-3-bromo-5-nitrobenzonitrile
- Molecular formula
- C7H4BrN3O2
- Molecular weight
- 242.03
Names & synonyms
2-Amino-3-bromo-5-nitrobenzonitrileBenzonitrile, 2-amino-3-bromo-5-nitro-DTXSID3066219EINECS 241-574-42-Amino-3-bromo-1-cyano-5-nitrobenzeneRefChem:85113DTXCID9035597241-574-417601-94-4MFCD000541856-bromo-2-cyano-4-nitroaniline2-amino-3-bromo-5-nitrobenzenecarbonitrile
Show more names
2-Cyan-4-nitro-6-bromoaniline6-Bromo-4-nitro-2-cyanoaniline2-Cyano-4-nitro-6-bromoaniline2-amino-3-bromo-5-nitro-benzonitril1-amino-2-cyano-4-nitro-6-bromobenzene2-Amino-3-bromo-5-nitrobenzonitrile,98%
Cambridge id 5228140SCHEMBL623229STL5065062-Amino-3-bromo-5-nitro-benzonitrileAS-11893AB00075924-012-Bromo-6-cyano-4-nitroanilineSCHEMBL30589097
Database identifiers
- CAS
17601-94-4- PubChem CID
- 87173
- DTXSID
DTXSID3066219- EC Number
- 241-574-4
- Nikkaji
- J38.171C
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 95.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 180 · 180-185 °C(lit.)
- Boiling point
- 374.8 · 374.8±42.0 °C(Predicted)
- Density
- 1.8856 · 1.8856 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- -4.23 · -4.23±0.20(Predicted)
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- InChI
- 1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
- InChIKey
- MUHLVSZIVTURCZ-UHFFFAOYSA-N
- SMILES
- Nc1c(Br)cc(cc1C#N)[N+]([O-])=O
- CAS DataBase Reference
- 17601 · 17601-94-4(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · Benzonitrile, 2-amino-3-bromo-5-nitro- (17601-94-4)
- UNSPSC Code
- 12352100 · 12352100
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
Warning
H302 (75.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (75.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/39-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 2-amino-3-bromo-5-nitro-: ACTIVE
Upstream & downstream products
Downstream products
Related reactions
13 records
Compound notes
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