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CAS 32488-48-5 BENZOPHENONE-CARBONYL-13C molecular structure lightbox
CAS RN: 32488-48-5

BENZOPHENONE-CARBONYL-13C

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  • Product code: starshine_CAS32488-48-5
  • Purity/Analytical Methods: >99.0%
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32488-48-5 / diphenylmethanone

Standard CAS: 32488-48-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
32488-48-5
Multi CAS
Yes
Molecular Formula
C13H10O
Molecular Weight
182.220000
Exact Mass
182.073165
InChI
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/i13+1
InChIKey
RWCCWEUUXYIKHB-KCKQSJSWSA-N

Physical Properties

Melting Point
alpha-118.6 °F; beta-79 °F; gamma-117 °F. (NTP, 1992) 48.5 °C Melting point: 47 °C (gamma-Benzophenone) 26 °C 119 °F
Boiling Point
582.6 °F at 760 mmHg (NTP, 1992) 305.9 °C 305.00 to 307.00 °C. @ 760.00 mm Hg 305 °C 583 °F
Density
1.085 at 122 °F (USCG, 1999) - Denser than water; will sink 1.111 g/cu cm at 18 °C Relative density (water = 1): 1.1 1.085
Physical Description
Benzophenone appears as white solid with a flowery odor. May float or sink in water. (USCG, 1999) NKRA; Pellets or Large Crystals; Pellets or Large Crystals, Liquid; Dry Powder, Liquid; Dry Powder; Liquid; Other Solid White solid with sweet, rose-like odor; [Hawley] White crystalline solid with a pleasant odor; Solid WHITE CRYSTALS WITH FLOWERY ODOR.
Appearance
Orthorhombic prisms from alcohol (alpha); monoclinic prisms (beta) Rhombic prisms (stable form), monoclinic prisms (labile form), white crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.32
TPSA
17.07

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
3.4
Consensus LogP
2.96
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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