Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 500g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 500g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
101-81-5 / benzylbenzene
Diphenylmethane | Benzylbenzene | Ditan
Basic Information
CAS
101-81-5
Multi CAS
Yes
Molecular Formula
C13H12
Molecular Weight
168.230000
Exact Mass
168.093900
SMILES
C1=CC=C(C=C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
CZZYITDELCSZES-UHFFFAOYSA-N
Synonyms
Diphenylmethane
Benzylbenzene
Ditan
Benzene, 1,1'-methylenebis-
Ditane
Physical Properties
Melting Point
25.4 °C
Boiling Point
264.5 °C
Density
1.3421 at 10 °C/4 °C (solid); 1.0008 at 26 °C/4 °C (liquid)
Physical Description
Liquid
Colorless solid; mp = 26.5 deg C; [Hawley] Liquid; Forms needles with a harsh geranium-like odor; [Ullmann]
Appearance
Orthorhombic needles
Long, colorless needles
Liquid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
Molar refractivity
55.69
TPSA
0.0000
LogP / Solubility
WLOGP
3.28
MLOGP
2.88
XLogP3
4.1
Consensus LogP
3.42
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (93.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (95.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
