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CAS 1113049-81-2 4-Chloro-5-fluoro-2-nitrobenzoic Acid Methyl Ester molecular structure lightbox
CAS RN: 1113049-81-2

4-Chloro-5-fluoro-2-nitrobenzoic Acid Methyl Ester

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250130 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Guangdong 8-10 business days Inquiry
Batchno.20260203 1g In stock Shenzhen Inquiry
Batchno.20250618 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250210 5g Out of stock Inquiry
  • Product code: SSC-012124
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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 1113049-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1113049-81-2 / methyl 4-chloro-5-fluoro-2-nitrobenzoate

methyl 4-chloro-5-fluoro-2-nitrobenzoate | 4-Chloro-5-fluoro-2-nitrobenzoic Acid Methyl Ester | MFCD30186684

Standard CAS: 1113049-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1113049-81-2
Multi CAS
No
Molecular Formula
C8H5ClFNO4
Molecular Weight
233.580000
Exact Mass
232.989114
SMILES
COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])Cl)F
InChI
InChI=1S/C8H5ClFNO4/c1-15-8(12)4-2-6(10)5(9)3-7(4)11(13)14/h2-3H,1H3
InChIKey
YRNCZPUTFIMKNT-UHFFFAOYSA-N
Synonyms
methyl 4-chloro-5-fluoro-2-nitrobenzoate 4-Chloro-5-fluoro-2-nitrobenzoic Acid Methyl Ester MFCD30186684 XT4A75MLG3 SCHEMBL11922583

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.4
TPSA
69.44

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.6

Drug-likeness / Medicinal Chemistry

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

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