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CAS 1975-53-7 4-Cyano-2-methylbenzoic acid molecular structure lightbox
CAS RN: 1975-53-7

4-Cyano-2-methylbenzoic acid

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250503 10g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250521 1g / 5g / 25g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-093128
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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: ≥98%
  • 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 1975-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shenzhen Inquiry

1975-53-7 / 4-cyano-2-methylbenzoic acid

Standard CAS: 1975-53-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1975-53-7
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
CC1=C(C=CC(=C1)C#N)C(=O)O
InChI
InChI=1S/C9H7NO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
NIDKGLRXRBFGEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.85
TPSA
61.09

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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)
-2.59

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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