CAS 4595-69-1 4-Chloro-6-methyl-2-(propan-2-yl)pyrimidine (HCID 3306907)

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Basic information

CAS: 4595-69-1
Standard SMILES: Cc1cc(Cl)nc(C(C)C)n1
InChIKey: PJCDNTVCCXJUAC-UHFFFAOYSA-N
Molecular formula: C8H11ClN2
Average molar mass: 170.64 g/mol
Monoisotopic mass: 170.06107603

Names & identifiers

Preferred name: 4-Chloro-6-methyl-2-(propan-2-yl)pyrimidine
IUPAC: 4-chloro-6-methyl-2-propan-2-ylpyrimidine
English name: 4-Chloro-2-isopropyl-6-methylpyrimidine
Molecular formula: C8H11ClN2
Molecular weight: 170.64

Names & synonyms

4-chloro-6-methyl-2-(propan-2-yl)pyrimidineRefChem:521635821-707-84-chloro-2-isopropyl-6-methylpyrimidine4595-69-14-chloro-6-methyl-2-propan-2-ylpyrimidineMFCD02685656Pyrimidine, 4-chloro-6-methyl-2-(1-methylethyl)-4-Chloro-2-isopropyl-6-methyl-pyrimidine4-Chloro-6-methyl-2-isopropylpyrimidine4-Chloro-6-methyl-2-(1-methylethyl)pyrimidine;HMS1744D12

Show more names

4-Chloro-6-methyl-2-(1-methylethyl)pyrimidine4-chloro-2-isopropyl-6-methylpyrimidine(SALTDATA: FREE)

Pyrimidine,4-chloro-6-methyl-2-(1-methylethyl)-SCHEMBL1586144DTXSID20391285PJCDNTVCCXJUAC-UHFFFAOYSA-NEAA59569AKOS000122974SB55864SY147825

Database identifiers

CAS: 4595-69-1
PubChem CID: 3306907
DTXSID: DTXSID20391285
EC Number: 821-707-8

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 127

Physicochemical properties

Boiling point: 84 · 84-85 °C(Press: 12 Torr)
Density: 1.106 · 1.106±0.06 g/cm3(Predicted)
solubility: Acetonitrile (Very Slightly), DMSO (Slightly)
form: Oil
pka: 1.14 · 1.14±0.30(Predicted)
color: Clear Colourless to Light Yellow
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 312 · H312-H318-H332-H302-H315-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P280-P305+P351+P338-P310-P261-P271-P304+P340-P312
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933599590
Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H312-H318-H332-H302-H315-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P280-P305+P351+P338-P310-P261-P271-P304+P340-P312

Chemistry & industry

Applications

Uses4-Chloro-2-isopropyl-6-methylpyrimidine, is an intermediate used for the synthesis of some novel pyrimidine derivatives, having antifungal activities.