Basic information
- Standard SMILES
O=Cc1cccnc1Cl- InChIKey
KHPAGGHFIDLUMB-UHFFFAOYSA-N- Molecular formula
- C6H4ClNO
- Average molar mass
- 141.55 g/mol
- Monoisotopic mass
- 140.99814143
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Chloro-3-pyridinecarboxaldehyde
- IUPAC
- 2-chloropyridine-3-carbaldehyde
- English name
- 2-Chloro-3-pyridinecarboxaldehyde
- Molecular formula
- C6H4ClNO
- Molecular weight
- 141.56
Names & synonyms
36404-88-32-Chloro-3-pyridinecarboxaldehydeRefChem:468745629-217-42-chloronicotinaldehyde2-Chloro-3-formylpyridine2-Chloropyridine-3-carbaldehyde2-chloropyridine-3-carboxaldehyde2-Chloro-pyridine-3-carbaldehydeMFCD013153083-PYRIDINECARBOXALDEHYDE, 2-CHLORO-2-chloro-3-pyridinecarbaldehyde
Show more names
SKL14452-ChloronicotinalTIMTEC-BB SBB0041562-Chloro-3-pyridinecoro-3-pyridinecarboxaLChloro-3-pyridinecarboxaldeh2-Chloronicotinaldehyde ,97%
Nicotinamidase Inhibitor, 202-Chloro-3-pyridylcarboxaldehydeDTXSID403532692-chloro-3-pyridine carboxaldehydeAC-13442-CHLORO-3-PYRIDINECARBOXYALDEHYDEChloro-2-formyl-3-pyridine2-Chloro-3-formylpyridine; 2-Chloro-3-pyridinecarboxaldehyde;
Database identifiers
- CAS
36404-88-3- PubChem CID
- 737607
- DTXSID
DTXSID40353269- ChEMBL
CHEMBL2228156- EC Number
- 629-217-4
- Nikkaji
- J735.783D
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Melting point
- 50 · 50-54 °C (lit.)
- Boiling point
- 119 °C · 119 °C(Press: 30 Torr)
- Density
- 1.332 · 1.332±0.06 g/cm3(Predicted)
- Flash point
- 230 °C · >230 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, DMSO
- form
- Powder or Low Melting Solid
- pka
- -1.36 · -1.36±0.10(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C6H4ClNO/c7-6-5(4-9)2-1-3-8-6/h1-4H
- InChIKey
- KHPAGGHFIDLUMB-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC=CC=C1C=O
- CAS DataBase Reference
- 36404 · 36404-88-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317-H319
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36-43
- Safety Statements
- 26 · 26-36/37
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 22-36-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesStarting material for the preparation of 5-azaindoles by the Hemetsberger-Knittel reaction involving the thermal decomposition of alkenyl azides.1
UsesAzaindazole intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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