CAS RN: 119-53-9
Benzoin
Product Availability
Choose a grade to view its available package options.
9 package records8 with current stock2 grade groups
- Product code: SSC-019240
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: 1000g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1000g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
119-53-9 / 2-hydroxy-1,2-diphenylethanone
BENZOIN | 2-Hydroxy-1,2-diphenylethanone | 2-Hydroxy-2-phenylacetophenone
Basic Information
CAS
119-53-9
Multi CAS
Yes
Molecular Formula
C14H12O2
Molecular Weight
212.240000
Exact Mass
212.083730
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChIKey
ISAOCJYIOMOJEB-UHFFFAOYSA-N
Synonyms
BENZOIN
2-Hydroxy-1,2-diphenylethanone
2-Hydroxy-2-phenylacetophenone
Benzoylphenylcarbinol
DL-BENZOIN
Physical Properties
Melting Point
279 °F (NTP, 1992)
134-138
MP:133-4 °C /D & L FORMS/
137 °C
Boiling Point
651 °F at 760 mmHg (NTP, 1992)
194.00 °C. @ 12.00 mm Hg
at 102.4kPa: 344 °C
Density
1.31 at 68 °F (NTP, 1992) - Denser than water; will sink
1.31 g/cm³
Physical Description
Benzoin is an off-white to yellow-white crystalline solid with an odor of camphor. Slightly acrid taste. When broken the fresh surfaces have a milky-white color. (NTP, 1992)
Pellets or Large Crystals; NKRA; Dry Powder
White or yellowish solid; Slightly soluble in water; [Hawley] Water solubility = 300 mg/L; [ChemIDplus] Slightly yellow solid;
Solid
WHITE-TO-YELLOW CRYSTALS.
Appearance
PALE YELLOW CRYSTALS
WHITE CRYSTALS
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this material from exposure to light. Keep it away from oxidizing materials and store it under refrigerated temperatures. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.17
TPSA
37.3
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
2.1
Consensus LogP
2.33
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
GHS Hazard Statements
H412 (30.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
P273, and P501
