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CAS 13312-84-0 2-(2-Chlorophenyl)-2-hydroxyacetonitrile molecular structure lightbox
CAS RN: 13312-84-0

2-(2-Chlorophenyl)-2-hydroxyacetonitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251026 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-039814
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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: 1g
  • Available purity: ≥95%
  • 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 13312-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

13312-84-0 / 2-(2-chlorophenyl)-2-hydroxyacetonitrile

Standard CAS: 13312-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13312-84-0
Multi CAS
No
Molecular Formula
C8H6ClNO
Molecular Weight
167.590000
Exact Mass
167.013792
SMILES
C1=CC=C(C(=C1)C(C#N)O)Cl
InChI
InChI=1S/C8H6ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H
InChIKey
ZECLJEYAWRQVIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.02
TPSA
44.02

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.4

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
2

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