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CAS 107317-58-8 Methyl 4-Bromo-3-(Trifluoromethyl)benzoate molecular structure lightbox
CAS RN: 107317-58-8

Methyl 4-Bromo-3-(Trifluoromethyl)benzoate

  • Product code: SSC-008860
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 107317-58-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Shenzhen Inquiry
5g ≥97% 5 In Stock Hong Kong Inquiry
10g ≥97% 5 In Stock Beijing Inquiry
25g ≥97% 5 In Stock Beijing Inquiry
100g ≥97% 0 Out of Stock Shenzhen Inquiry

107317-58-8 / methyl 4-bromo-3-(trifluoromethyl)benzoate

Methyl 4-bromo-3-(trifluoromethyl)benzoate | DTXSID80447393 | RefChem:355615

Standard CAS: 107317-58-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107317-58-8
Multi CAS
Yes
Molecular Formula
C9H6BrF3O2
Molecular Weight
283.040000
Exact Mass
281.950330
SMILES
COC(=O)C1=CC(=C(C=C1)Br)C(F)(F)F
InChI
InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3
InChIKey
DTVRLJMSCKUEEN-UHFFFAOYSA-N
Synonyms
Methyl 4-bromo-3-(trifluoromethyl)benzoate DTXSID80447393 RefChem:355615 DTXCID20398214 691-031-4

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.48
TPSA
26.3

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.14

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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