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5-Chloropyrimidine-2-carbonitrile

HCID 820198
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Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
38275-56-8
Standard SMILES
N#Cc1ncc(Cl)cn1
InChIKey
XCZYVEHAGNDPGY-UHFFFAOYSA-N
Molecular formula
C5H2ClN3
Average molar mass
139.54 g/mol
Monoisotopic mass
138.9937248

Names & identifiers

Preferred name
5-Chloropyrimidine-2-carbonitrile
IUPAC
5-chloropyrimidine-2-carbonitrile
English name
2-Pyrimidinecarbonitrile, 5-chloro- (9CI)
Molecular formula
C5H2ClN3
Molecular weight
139.54

Names & synonyms

5-chloropyrimidine-2-carbonitrile38275-56-8DTXSID20356172RefChem:535007DTXCID30307231835-203-02-Cyano-5-chloropyrimidineMFCD030014662-Pyrimidinecarbonitrile, 5-chloro- (9CI)2-Pyrimidinecarbonitrile,5-chloro-AAR-RCN-934be69e-1SCHEMBL3456377
Show more names
5-chloropyriMidine-2-carbonitril5-Chloro-2-pyrimidinecarbonitrile2-Pyrimidinecarbonitrile, 5-chloro-5-Chloropyrimidine-2-carbonitrile, 98%5-CHLOROPYRIMIDINE-2-CARBONITRILE,PURITY:97% MIN(HPLC)tert-butyl 3-oxospiro[benzofuran-2,4-piperidine]-1-carboxylate
XCZYVEHAGNDPGY-UHFFFAOYSA-NBDBM496375AC-874AKOS000320042AB12835CS-W002980DS-12048SY012231

Database identifiers

CAS
38275-56-8
PubChem CID
820198
DTXSID
DTXSID20356172
EC Number
835-203-0
Nikkaji
J1.708.859I

Properties

Computed structural propertiesFilling in

XLogP
0.9
Topological polar surface area
49.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
9
Formal charge
0
Complexity
130

Physicochemical properties

Melting point
78 ℃ · 78℃
Boiling point
292 ℃ · 292℃
Density
1.43 · 1.43
Flash point
130 ℃ · 130℃
storage temp.
Sealed in dry,Room Temperature
pka
-4.65 · -4.65±0.22(Predicted)
Appearance
White to yellow Powder
InChI
InChI=1S/C5H2ClN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
InChIKey
XCZYVEHAGNDPGY-UHFFFAOYSA-N
SMILES
C1(C#N)=NC=C(Cl)C=N1
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H332-H335
Precautionary statements
261 · P261-P280-P305+P351+P338
HS Code
2933399990 · 2933399990

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 · 5 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%);Acute Tox. 4 (50%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);Acute Tox. 4 (50%);STOT SE 3 (100%)

Safety data

hs_code
2933399990
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H332-H335

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Sodium cyanide5-Chloro-2-(methylsulfonyl)pyrimidine

Suppliers

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Related reactions

1 records
New reaction record
HRID 2242215 reaction equation
HRID 2242215As reactantuspto-grants-2010_03

Compound notes

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On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Precautionary statements
P261-P280-P305+P351+P338