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CAS 1057961-75-7 4-BroMo-3-fluoro-benzoic acid tert-butyl ester molecular structure lightbox
CAS RN: 1057961-75-7

4-BroMo-3-fluoro-benzoic acid tert-butyl ester

  • Product code: SSC-007500
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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 1057961-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1057961-75-7 / tert-butyl 4-bromo-3-fluorobenzoate

tert-butyl 4-bromo-3-fluorobenzoate | 4-Bromo-3-fluoro-benzoic acid tert-butyl ester | MFCD08703424

Standard CAS: 1057961-75-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1057961-75-7
Multi CAS
No
Molecular Formula
C11H12BrFO2
Molecular Weight
275.110000
Exact Mass
274.000470
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)Br)F
InChI
InChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)7-4-5-8(12)9(13)6-7/h4-6H,1-3H3
InChIKey
KLVOTIIVGDSRRO-UHFFFAOYSA-N
Synonyms
tert-butyl 4-bromo-3-fluorobenzoate 4-Bromo-3-fluoro-benzoic acid tert-butyl ester MFCD08703424 SCHEMBL17864531 SCHEMBL29388368

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.27
TPSA
26.3

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.6
Consensus LogP
3.42
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
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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