2-Chloro-5-nitrobenzonitrile
Basic information
- CAS
16588-02-6- Standard SMILES
N#Cc1cc([N+](=O)[O-])ccc1Cl- InChIKey
ZGILLTVEEBNDOB-UHFFFAOYSA-N- Molecular formula
- C7H3ClN2O2
- Average molar mass
- 182.56 g/mol
- Monoisotopic mass
- 181.988305
Names & identifiers
- Preferred name
- 2-Chloro-5-nitrobenzonitrile
- IUPAC
- 2-chloro-5-nitrobenzonitrile
- English name
- 2-Chloro-5-nitrobenzonitrile
- Molecular formula
- C7H3ClN2O2
- Molecular weight
- 182.56
Names & synonyms
2-Chloro-5-nitrobenzonitrileBenzonitrile, 2-chloro-5-nitro-5-Nitro-2-chlorobenzonitrile2-Chlor-5-nitrobenzonitril [German]2-Chlor-5-nitrobenzonitrilEINECS 240-643-66-Chloro-3-nitrobenzonitrileNSC 289732-Chloro-5-nitrobenzenenitrileDTXSID70937137RefChem:86309DTXCID101365715
Show more names
2-chlor-5-nitrobenzonitrile4-Chloro-3-cyanonitrobenzene2-chloro-5-nitro-benzonitril4-Chloro-3-cyano-1-nitrobenzene1-CHLORO-2-CYANO-4-NITROBENZENE
240-643-6ZGILLTVEEBNDOB-UHFFFAOYSA-N16588-02-611588-02-6MFCD000072922-Chloro-5-nitro-benzonitrile2-chloro-5-nitrobenzonitrilCHEMBL52706
Database identifiers
- CAS
16588-02-6- PubChem CID
- 85504
- DTXSID
DTXSID70937137- ChEMBL
CHEMBL52706- EC Number
- 240-643-6
- Nikkaji
- J30.861G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 105 · 105-107 °C (lit.)
- Boiling point
- 122 °C · 122 °C / 0.6mmHg
- Density
- 1.6133 · 1.6133 (rough estimate)
- refractive index
- 1.5557 · 1.5557 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Orange to Green
- BRN
- 1818642 · 1818642
- InChI
- InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
- InChIKey
- ZGILLTVEEBNDOB-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC([N+]([O-])=O)=CC=C1Cl
- CAS DataBase Reference
- 16588 · 16588-02-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · 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
Warning
H312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 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 (87%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DI3040000
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology.
General Description2-Chloro-5-nitrobenzonitrile effectively conjugates with rat glutathione S-transferase (GST) isoenzymes and is an alternative model substrate in GST-research.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
109 records
Compound notes
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