[email protected]
CAS 54522-91-7 BENZYL ALCOHOL-ALPHA-13C molecular structure lightbox
CAS RN: 54522-91-7

BENZYL ALCOHOL-ALPHA-13C

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS54522-91-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

54522-91-7 / phenylmethanol

Standard CAS: 54522-91-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
54522-91-7
Multi CAS
Yes
Molecular Formula
C7H8O
Molecular Weight
108.140000
Exact Mass
108.057515
InChI
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
InChIKey
WVDDGKGOMKODPV-PTQBSOBMSA-N

Physical Properties

Melting Point
4.5 °F (NTP, 1992) -15..2 °C, 258 K, 5 °F -15.2 °C -15 °C 4.5 °F
Boiling Point
401 °F at 760 mmHg (NTP, 1992) 205.3 °C 205.00 to 206.00 °C. @ 760.00 mm Hg 205 °C 401 °F
Density
1.05 at 1515 °F (USCG, 1999) - Denser than water; will sink 1.0419 g/cu cm at 24 °C Percent in saturated air at 20 °C: 0.02; density of saturated air: 1.0005 (air = 1) Liquid heat capacity = 0.520 BTU/lb-F at 68 °F; Liquid thermal conductivity = 1.088 BTU-in/hr-sq ft-F at 70 °F; Saturated vapor density = 0.00161 lb/cu ft at 180 °F; Ideal gas heat capacity = 0.276 BTU/lb-F at 60 °F Relative density (water = 1): 1.04
Physical Description
Benzyl alcohol appears as a clear colorless liquid with a pleasant odor. Slightly denser than water. Flash point 194 °F. Boiling point 401 °F. Contact may irritate skin, eyes, and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals. Liquid; NKRA Colourless, clear liquid with a faint, aromatic odour A colorless liquid with a sharp burning taste and slight odor; [ChemIDplus] Liquid
Appearance
Water-white liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
32.36
TPSA
20.23

LogP / Solubility

WLOGP
1.18
MLOGP
1.03
XLogP3
1.1
Consensus LogP
1.1
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us