CAS RN: 3880-99-7
BENZOIC ACID-ALPHA-13C
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- Product code: starshine_CAS3880-99-7
- Purity/Analytical Methods: >99.0%
3880-99-7 / benzoic acid
Basic Information
CAS
3880-99-7
Multi CAS
Yes
Molecular Formula
C7H6O2
Molecular Weight
122.120000
Exact Mass
122.036779
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey
WPYMKLBDIGXBTP-UHFFFAOYSA-N
Physical Properties
Melting Point
252.3 °F (NTP, 1992)
121,5 - 123,5 °C
122.35 °C
122.4 °C
122 °C
Boiling Point
480 °F at 760 mmHg (NTP, 1992)
249.2 °C at 760 mm Hg
249 °C
Density
1.316 at 82.4 °F (USCG, 1999) - Denser than water; will sink
1.2659 g/cu cm at 15 °C
Sp gr: 1.316 at 24 °C/4 °C (solid); 1.029 at 180 °C/4 °C (liquid)
1.3 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1
Physical Description
Benzoic acid appears as a white crystalline solid. Slightly soluble in water. The primary hazard is the potential for environmental damage if released. Immediate steps should be taken to limit spread to the environment. Used to make other chemicals, as a food preservative, and for other uses.
Pellets or Large Crystals; Pellets or Large Crystals, Liquid; Other Solid; Liquid; Dry Powder
White crystalline powder
White crystals or powder; [ICSC]
Solid
Appearance
Monoclinic tablets, plates, leaflets
White scales or needle crystals
Monoclinic leaflets or needles
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.4
TPSA
37.3
LogP / Solubility
WLOGP
1.38
MLOGP
1.21
XLogP3
1.9
Consensus LogP
1.5
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.48
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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