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CAS 1153285-33-6 5-Chloro-2-fluoro-3-nitro-benzoic acid methyl ester molecular structure lightbox
CAS RN: 1153285-33-6

5-Chloro-2-fluoro-3-nitro-benzoic acid methyl ester

  • Product code: SSC-015089
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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 1153285-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1153285-33-6 / methyl 5-chloro-2-fluoro-3-nitrobenzoate

methyl 5-chloro-2-fluoro-3-nitrobenzoate | RefChem:817001 | 861-401-1

Standard CAS: 1153285-33-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1153285-33-6
Multi CAS
No
Molecular Formula
C8H5ClFNO4
Molecular Weight
233.580000
Exact Mass
232.989114
SMILES
COC(=O)C1=C(C(=CC(=C1)Cl)[N+](=O)[O-])F
InChI
InChI=1S/C8H5ClFNO4/c1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14/h2-3H,1H3
InChIKey
HZXZBFRZKGKBFX-UHFFFAOYSA-N
Synonyms
methyl 5-chloro-2-fluoro-3-nitrobenzoate RefChem:817001 861-401-1 MFCD12172997 SCHEMBL1462927

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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