4-Chloro-6-phenylpyrimidine

HCID 593429CAS 3435-26-5

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1cc(-c2ccccc2)ncn1
InChIKey: RHTJKTOWBBKGNJ-UHFFFAOYSA-N
Molecular formula: C10H7ClN2
Average molar mass: 190.63 g/mol
Monoisotopic mass: 190.0297759

Names & identifiers

Preferred name: 4-Chloro-6-phenylpyrimidine
IUPAC: 4-chloro-6-phenylpyrimidine
English name: 4-Chloro-6-phenylpyrimidine
Molecular formula: C10H7ClN2
Molecular weight: 190.63

Names & synonyms

4-Chloro-6-phenylpyrimidine3435-26-5Pyrimidine, 4-chloro-6-phenyl-DTXSID10343950RefChem:98498DTXCID10295026808-692-3RHTJKTOWBBKGNJ-UHFFFAOYSA-NMFCD002346044-chloro-6-phenyl-pyrimidineSCHEMBL632053SCHEMBL28474967

Show more names

OTAVA-BB BB70203611584-chloro-6-phenylpyriMidine(Ⅲ)4-chloro-6-phenylpyrimidine - [C86529]4-chloro-6-phenylpyrimidine4-chloro-6-phenylpyrimidine

SCHEMBL29392239DAA43526SBB054540AKOS002672882SB57508SDCCGSBI-0660094.P001SY152244DB-332244

Database identifiers

CAS: 3435-26-5
PubChem CID: 593429
DTXSID: DTXSID10343950
EC Number: 808-692-3
Nikkaji: J144.460C

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

Physicochemical properties

Melting point: 158 °C · 158 °C
Boiling point: 329.8 · 329.8±22.0 °C(Predicted)
Density: 1.245 · 1.245±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: -0.5 · -0.50±0.17(Predicted)
form: Solid
color: Yellow to Dark Yellow
InChI: 1S/C10H7ClN2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H
InChIKey: RHTJKTOWBBKGNJ-UHFFFAOYSA-N
SMILES: ClC1=NC=NC(C2=CC=CC=C2)=C1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 318 · H318-H301
Precautionary statements: 280 · P280-P305+P351+P338-P310-P264-P270-P301+P310-P321-P330-P405-P501
WGK Germany: 3 · WGK 3
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, 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.；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. 3 (100%)；Eye Dam. 1 (100%)

Safety data

wgk: WGK 3
Signal word: Danger
Symbol(GHS): GHS05,GHS06
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H318-H301
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
Precautionary statements: P280-P305+P351+P338-P310-P264-P270-P301+P310-P321-P330-P405-P501