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CAS 116475-68-4 2-chloro-6-hydroxy-4-Methoxybenzaldehyde molecular structure lightbox
CAS RN: 116475-68-4

2-chloro-6-hydroxy-4-Methoxybenzaldehyde

  • Product code: SSC-016493
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116475-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 4 In Stock Beijing Inquiry
5g >95% 3 In Stock Hong Kong Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
10g >95% 1 In Stock Shanghai Inquiry

116475-68-4 / 2-chloro-6-hydroxy-4-methoxybenzaldehyde

2-chloro-6-hydroxy-4-methoxybenzaldehyde | Benzaldehyde, 2-chloro-6-hydroxy-4-methoxy- | MFCD23705594

Standard CAS: 116475-68-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116475-68-4
Multi CAS
Yes
Molecular Formula
C8H7ClO3
Molecular Weight
186.590000
Exact Mass
186.008372
SMILES
COC1=CC(=C(C(=C1)Cl)C=O)O
InChI
InChI=1S/C8H7ClO3/c1-12-5-2-7(9)6(4-10)8(11)3-5/h2-4,11H,1H3
InChIKey
XLXMDMGOYNUVQL-UHFFFAOYSA-N
Synonyms
2-chloro-6-hydroxy-4-methoxybenzaldehyde Benzaldehyde, 2-chloro-6-hydroxy-4-methoxy- MFCD23705594 2-chloro-6-hydroxy-4-methoxy-benzaldehyde SCHEMBL5623138

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.06
TPSA
46.53

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
2.2
Consensus LogP
1.9
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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