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CAS 57295-30-4 3-HYDROXY-4-METHYL-BENZALDEHYDE molecular structure lightbox
CAS RN: 57295-30-4

3-HYDROXY-4-METHYL-BENZALDEHYDE

  • Product code: SSC-165397
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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: 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 57295-30-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

57295-30-4 / 3-methylbenzoic acid

Standard CAS: 57295-30-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
57295-30-4
Multi CAS
Yes
Molecular Formula
C8H8O2
Molecular Weight
136.150000
Exact Mass
136.052429
InChI
InChI=1S/C8H8O2/c1-6-2-3-7(5-9)4-8(6)10/h2-5,10H,1H3
InChIKey
DHVJHJQBQKKPNB-UHFFFAOYSA-N

Physical Properties

Melting Point
232 to 235 °F (NTP, 1992)
Boiling Point
504 °F at 760 mmHg (sublimes) (NTP, 1992)
Density
1.054 at 234 °F (NTP, 1992) - Denser than water; will sink
Physical Description
M-toluic acid appears as white to yellowish crystals or mostly yellow flaky solid (with some white flakes). Has a floral-honey odor. (NTP, 1992) Dry Powder White to yellowish or yellow solid with a sweet floral odor; [CAMEO] Light yellow powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.14
TPSA
37.3

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
2.4
Consensus LogP
1.86
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately 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)
-2.35

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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