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CAS 1018678-48-2 Benzoic acid,1-(difluoromethyl)-methyl ester molecular structure lightbox
CAS RN: 1018678-48-2

Benzoic acid,1-(difluoromethyl)-methyl ester

  • Product code: SSC-002923
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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: 5g
  • 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 1018678-48-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1018678-48-2 / methyl 2-(difluoromethyl)benzoate

methyl 2-(difluoromethyl)benzoate | DTXSID50700740 | RefChem:353932

Standard CAS: 1018678-48-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1018678-48-2
Multi CAS
Yes
Molecular Formula
C9H8F2O2
Molecular Weight
186.150000
Exact Mass
186.049236
SMILES
COC(=O)C1=CC=CC=C1C(F)F
InChI
InChI=1S/C9H8F2O2/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5,8H,1H3
InChIKey
KGOFBYAEKGHAQG-UHFFFAOYSA-N
Synonyms
methyl 2-(difluoromethyl)benzoate DTXSID50700740 RefChem:353932 DTXCID30651488 2-DIFLUOROMETHYL-BENZOIC ACID METHYL ESTER

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.74
TPSA
26.3

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
3
Consensus LogP
2.51
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.14

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

GHS Hazard Statements
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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