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CAS 1002106-09-3 methyl 6-chloro-2-fluoro-3-formylbenzoate molecular structure lightbox
CAS RN: 1002106-09-3

methyl 6-chloro-2-fluoro-3-formylbenzoate

  • Product code: SSC-000639
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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 1002106-09-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1002106-09-3 / methyl 6-chloro-2-fluoro-3-formylbenzoate

methyl 6-chloro-2-fluoro-3-formylbenzoate | methyl6-chloro-2-fluoro-3-formylbenzoate | MFCD24387124

Standard CAS: 1002106-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1002106-09-3
Multi CAS
No
Molecular Formula
C9H6ClFO3
Molecular Weight
216.590000
Exact Mass
215.998950
SMILES
COC(=O)C1=C(C=CC(=C1F)C=O)Cl
InChI
InChI=1S/C9H6ClFO3/c1-14-9(13)7-6(10)3-2-5(4-12)8(7)11/h2-4H,1H3
InChIKey
QUMXOIMHDZEQDT-UHFFFAOYSA-N
Synonyms
methyl 6-chloro-2-fluoro-3-formylbenzoate methyl6-chloro-2-fluoro-3-formylbenzoate MFCD24387124 C9H6ClFO3 SCHEMBL944679

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.14
TPSA
43.37

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
1.9
Consensus LogP
1.94
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.57

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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