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CAS 1004305-97-8 ethyl 2-(4-bromophenyl)-2,2-difluoroacetate molecular structure lightbox
CAS RN: 1004305-97-8

ethyl 2-(4-bromophenyl)-2,2-difluoroacetate

  • Product code: SSC-001010
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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
  • Available purity: ＞97%
  • 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 1004305-97-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1004305-97-8 / ethyl 2-(4-bromophenyl)-2,2-difluoroacetate

ETHYL 2-(4-BROMOPHENYL)-2,2-DIFLUOROACETATE | RefChem:593851 | 975-263-6

Standard CAS: 1004305-97-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1004305-97-8
Multi CAS
No
Molecular Formula
C10H9BrF2O2
Molecular Weight
279.080000
Exact Mass
277.975400
SMILES
CCOC(=O)C(C1=CC=C(C=C1)Br)(F)F
InChI
InChI=1S/C10H9BrF2O2/c1-2-15-9(14)10(12,13)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
InChIKey
PUGCVZGUQPOVQF-UHFFFAOYSA-N
Synonyms
ETHYL 2-(4-BROMOPHENYL)-2,2-DIFLUOROACETATE RefChem:593851 975-263-6 MFCD11975615 Ethyl (4-bromophenyl)(difluoro)acetate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
54.67
TPSA
26.3

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
3.5
Consensus LogP
3.11
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly 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)
-2.22

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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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