1-Methylpyrene

C17H12CAS 2381-21-7216.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C17H12
Molar mass
216.28 g/mol
Exact mass
216.0939 Da
Density
1.213 g/mL
Melting point
70–71 °C
Boiling point
410 °C
Water solubility
< 1 g/L (20 °C)
logP
4.89Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2381-21-7
SMILES
Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey
KBSPJIWZDWBDGM-UHFFFAOYSA-N
InChI
InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

3 names
  • Pyrene, 1-methyl-
  • 3-Methylpyrene
  • NSC 90776

Work with 1-Methylpyrene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,8-Dimethylnaphthalene569-41-554 % similar Pyrene129-00-052 % similar 2,3,5-Trimethylnaphthalene2245-38-752 % similar Methylnaphthalene1321-94-450 % similar 1-Aminopyrene1606-67-350 % similar 1-Bromopyrene1714-29-050 % similar Benzo[ghi]perylene191-24-250 % similar 1-Methoxypyrene34246-96-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

11H-Benzo(b)fluorene243-17-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook