Basic information
- CAS
36070-80-1- Standard SMILES
O=C(O)c1cnc(Cl)cn1- InChIKey
FXJOTWLLDJYKAG-UHFFFAOYSA-N- Molecular formula
- C5H3ClN2O2
- Average molar mass
- 158.54 g/mol
- Monoisotopic mass
- 157.98830502
Names & identifiers
- Preferred name
- 5-Chloropyrazinoic acid
- IUPAC
- 5-chloropyrazine-2-carboxylic acid
- English name
- 5-Chloro-pyrazine-2-carboxylic acid
- Molecular formula
- C5H3ClN2O2
- Molecular weight
- 158.54
Names & synonyms
5-Chloropyrazinoic acidRefChem:5346315-CHLOROPYRAZINE-2-CARBOXYLIC ACID36070-80-15-Chloro-pyrazine-2-carboxylic acid5-Chloro-2-pyrazinecarboxylic acidPyrazinecarboxylic acid, 5-chloro-MFCD090332692-carboxy-5-chloro-pyrazineAKOS005258778PB343495-CHOLRO-PYRAZINE-2-CARBOXYLIC ACID
Show more names
5- chlorinepyrazine -2-2-Carboxy-5-chloropyrazine5-Chloro-pyridine-carboxylic5-Chloropyrazine-2-carbox...5-Chloropyrazinecarboxylic Acid5-Chloropyrazine-2-carboxylicaci5-chloropyrazine-2-carboxlic acid5-Chloropyrazine-3-carboxylicacid5-Chlopopyrazine-2-carboxylic acid5-chloro-pyrazin-5-carboxylic acid
EN300-95628Z1201624906BCP23132AM62711FT-0647472SCHEMBL287121CHEMBL126703SCHEMBL30159768
Database identifiers
- CAS
36070-80-1- PubChem CID
- 465472
- DTXSID
DTXSID90189656- ChEMBL
CHEMBL126703- EC Number
- 636-844-7
- Nikkaji
- J718.386K
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 63.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Melting point
- 150 · 150-151℃
- Boiling point
- 330.9 · 330.9±37.0 °C(Predicted)
- Density
- 1.579 · 1.579±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 2.68 · 2.68±0.10(Predicted)
- color
- White to Light yellow
- InChI
- InChI=1S/C5H3ClN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)
- InChIKey
- FXJOTWLLDJYKAG-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=NC=C(Cl)N=C1
- CAS DataBase Reference
- 36070 · 36070-80-1(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- ridadr
- UN2811
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses5-Chloropyrazine-2-carboxylic acid
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
90 records
Compound notes
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