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CAS 1163287-01-1 Methyl 4-fluoro-2-methyl-5-nitrobenzoate 98% molecular structure lightbox
CAS RN: 1163287-01-1

Methyl 4-fluoro-2-methyl-5-nitrobenzoate 98%

  • Product code: SSC-016398
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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, 5g, 10g, 25g
  • 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 1163287-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

1163287-01-1 / methyl 4-fluoro-2-methyl-5-nitrobenzoate

Methyl 4-fluoro-2-methyl-5-nitrobenzoate | DTXSID20679878 | RefChem:355709

Standard CAS: 1163287-01-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1163287-01-1
Multi CAS
Yes
Molecular Formula
C9H8FNO4
Molecular Weight
213.160000
Exact Mass
213.043736
SMILES
CC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])F
InChI
InChI=1S/C9H8FNO4/c1-5-3-7(10)8(11(13)14)4-6(5)9(12)15-2/h3-4H,1-2H3
InChIKey
JUCFNZJKUATDQS-UHFFFAOYSA-N
Synonyms
Methyl 4-fluoro-2-methyl-5-nitrobenzoate DTXSID20679878 RefChem:355709 DTXCID80630627 824-486-6

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.13
TPSA
69.44

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2.1
Consensus LogP
1.85
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.72

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
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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