4-Phenylpyrimidine
Basic information
- CAS
3438-48-0- Standard SMILES
c1ccc(-c2ccncn2)cc1- InChIKey
MKLQPIYLZMLAER-UHFFFAOYSA-N- Molecular formula
- C10H8N2
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.06874826
Overview
4-phenylpyrimidine is a biaryl that is pyrimidine substituted at position 4 by a phenyl group. It is a member of pyrimidines and a biaryl.
Names & identifiers
- Preferred name
- 4-Phenylpyrimidine
- IUPAC
- 4-phenylpyrimidine
- English name
- 4-Phenylpyrimidine
- Molecular formula
- C10H8N2
- Molecular weight
- 156.18
Names & synonyms
4-PhenylpyrimidinePYRIMIDINE, 4-PHENYL-6-Phenylpyrimidine4-phenyl-pyrimidineNSC 84249VQR91IRU2REINECS 222-345-8BRN 0112781UNII-VQR91IRU2RNSC-84249CHEBI:90622MKLQPIYLZMLAER-UHFFFAOYSA-
Show more names
4-phenyl-pyrimidinRARECHEM AL BO 0576Pyrimidine,4-phenyl-4-Phenylpyrimidine,96%5-CHLORO-2-ANISIC ACID2-METHOXY-5-CHLOROBENZOIC ACID4-Phenylpyrimidine ISO 9001：2015 REACH
DTXSID901879505-23-08-00009 (Beilstein Handbook Reference)RefChem:100378DTXCID50110441222-345-8InChI=1/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8HMKLQPIYLZMLAER-UHFFFAOYSA-N3438-48-0
Database identifiers
- CAS
3438-48-0- PubChem CID
- 18923
- DTXSID
DTXSID90187950- ChEMBL
CHEMBL1235765- ChEBI
CHEBI:90622- UNII
- VQR91IRU2R
- EC Number
- 222-345-8
- Nikkaji
- J86.946E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.92
Physicochemical properties
- Melting point
- 54 · 54-58 °C (lit.)
- Boiling point
- 270.42 °C · 270.42°C (rough estimate)
- Density
- 1.1566 · 1.1566 (rough estimate)
- refractive index
- 1.6057 · 1.6057 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 1.57 · 1.57±0.10(Predicted)
- color
- White to Yellow to Orange
- InChI
- InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H
- InChIKey
- MKLQPIYLZMLAER-UHFFFAOYSA-N
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
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- wgk
- 3
- rtecs
- UV9640000
- hs_code
- 29335990
- risk_code
- 36/37/38-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: A biaryl that is pyrimidine substituted at position 4 by a phenyl group.
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Related reactions
3 records
Compound notes
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