2-Chloronicotinonitrile
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Basic information
- CAS
6602-54-6- Standard SMILES
N#Cc1cccnc1Cl- InChIKey
JAUPUQRPBNDMDT-UHFFFAOYSA-N- Molecular formula
- C6H3ClN2
- Average molar mass
- 138.55 g/mol
- Monoisotopic mass
- 137.99847578
Names & identifiers
- Preferred name
- 2-Chloronicotinonitrile
- IUPAC
- 2-chloropyridine-3-carbonitrile
- English name
- 2-Chloro-3-cyanopyridine
- Molecular formula
- C6H3ClN2
- Molecular weight
- 138.55
Names & synonyms
2-Chloro-3-cyanopyridine2-Chloronicotinonitrile6602-54-62-Chloropyridine-3-carbonitrile2-Chloro-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 2-chloro-2GQP44MUH22-ChloronicotinoitrileEINECS 229-550-1NSC-73287JAUPUQRPBNDMDT-UHFFFAOYSA-DTXSID00216240
Show more names
2-Chloro-3-cyanopyri2-CHLORONICOTINITRILE3-cyano-2-chloropyridineAKOS 93614RARECHEM AH CK 00662-Chloronictinonitril2-Chloronicotinotrile
NSC 73287RefChem:86515DTXCID00138731229-550-1InChI=1/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3HJAUPUQRPBNDMDT-UHFFFAOYSA-NMFCD000146282-chloro-nicotinonitrile
Database identifiers
- CAS
6602-54-6- PubChem CID
- 81079
- DTXSID
DTXSID00216240- ChEMBL
CHEMBL1969978- UNII
- 2GQP44MUH2
- EC Number
- 229-550-1
- Nikkaji
- J68.164D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 104 · 104-107 °C(lit.)
- Boiling point
- 112 °C · 112°C 1mm
- Density
- 1.3185 · 1.3185 (rough estimate)
- refractive index
- 1.4877 · 1.4877 (estimate)
- Flash point
- 112 °C/1mm · 112°C/1mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Crystalline Powder or Flakes
- pka
- -2.17 · -2.17±0.10(Predicted)
- color
- White to off-white
- BRN
- 115772 · 115772
- InChI
- InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
- InChIKey
- JAUPUQRPBNDMDT-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC=CC=C1C#N
- CAS DataBase Reference
- 6602 · 6602-54-6(CAS DataBase Reference)
- FDA UNII
- 2 GQP44MUH2 · 2GQP44MUH2
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 (98%): 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Pyridinecarbonitrile, 2-chloro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 3439 6.1/PG 3
- hs_code
- 29333990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic/Irritant
- safety_code
- 26-36-36/37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Applications
Uses2-Chloro-3-cyanopyridine (cas# 6602-54-6) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
387 records
Compound notes
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