CAS 13036-50-5 2-Chloro-4-phenylpyrimidine (HCID 605356)

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Basic information

CAS: 13036-50-5
Standard SMILES: Clc1nccc(-c2ccccc2)n1
InChIKey: AAZYJKNISGEWEV-UHFFFAOYSA-N
Molecular formula: C10H7ClN2
Average molar mass: 190.63 g/mol
Monoisotopic mass: 190.0297759

Names & identifiers

Preferred name: 2-Chloro-4-phenylpyrimidine
IUPAC: 2-chloro-4-phenylpyrimidine
English name: 2-Chloro-4-phenylpyrimidine
Molecular formula: C10H7ClN2
Molecular weight: 190.63

Names & synonyms

2-Chloro-4-phenylpyrimidine13036-50-52-Chloro-6-phenylpyrimidineDTXSID70345536RefChem:86272DTXCID60296609812-564-2AAZYJKNISGEWEV-UHFFFAOYSA-NPyrimidine, 2-chloro-4-phenyl-2-chloro-4-phenyl-pyrimidineMFCD002346002-chloro-4-phenyl-pyrimidin

Show more names

2-Chloro-4-phenylpyrimidine95%

2-Chlor-4-phenyl-pyrimidin2-chloro-4-phenyl pyrimidinePyrimidine,2-chloro-4-phenyl-Pyrimidine,2-chloro-4-phenylSCHEMBL445042SCHEMBL3449869SCHEMBL29131115NAA03650

Database identifiers

CAS: 13036-50-5
PubChem CID: 605356
DTXSID: DTXSID70345536
EC Number: 812-564-2
Nikkaji: J520.237J

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 86 °C · 86 °C
Boiling point: 368.3 · 368.3±11.0 °C(Predicted)
Density: 1.245 · 1.245±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: -1.38 · -1.38±0.20(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.