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CAS 22996-18-5 4-CHLORO-2-NITROBENZYL ALCOHOL molecular structure lightbox
CAS RN: 22996-18-5

4-CHLORO-2-NITROBENZYL ALCOHOL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 1g / 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: SSC-111721
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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: 5g
  • 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 22996-18-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

22996-18-5 / (4-chloro-2-nitrophenyl)methanol

Standard CAS: 22996-18-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22996-18-5
Multi CAS
No
Molecular Formula
C7H6ClNO3
Molecular Weight
187.580000
Exact Mass
187.003621
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])CO
InChI
InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2
InChIKey
OAHGNOHGHOTZQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.03
TPSA
63.37

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.63

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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