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CAS 103877-74-3 Benzoyl chloride, 3,5-difluoro-4-methyl- (9CI) molecular structure lightbox
CAS RN: 103877-74-3

Benzoyl chloride, 3,5-difluoro-4-methyl- (9CI)

  • Product code: SSC-005514
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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 103877-74-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

103877-74-3 / 3,5-difluoro-4-methylbenzoyl chloride

3,5-difluoro-4-methylbenzoyl chloride | Benzoyl chloride, 3,5-difluoro-4-methyl- (9CI) | 3,5-DIFLUORO-4-METHYL-BENZOYL CHLORIDE

Standard CAS: 103877-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103877-74-3
Multi CAS
No
Molecular Formula
C8H5ClF2O
Molecular Weight
190.570000
Exact Mass
189.999699
SMILES
CC1=C(C=C(C=C1F)C(=O)Cl)F
InChI
InChI=1S/C8H5ClF2O/c1-4-6(10)2-5(8(9)12)3-7(4)11/h2-3H,1H3
InChIKey
KVEJJMIYHDTKAM-UHFFFAOYSA-N
Synonyms
3,5-difluoro-4-methylbenzoyl chloride Benzoyl chloride, 3,5-difluoro-4-methyl- (9CI) 3,5-DIFLUORO-4-METHYL-BENZOYL CHLORIDE SCHEMBL987144 DTXSID80545984

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.28
TPSA
17.07

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
3
Consensus LogP
2.66
Log S (ESOL)
-3
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

Drug-likeness / Medicinal Chemistry

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

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