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CAS 128577-47-9 4-BROMOMETHYL-3-FLUOROBENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 128577-47-9

4-BROMOMETHYL-3-FLUOROBENZOIC ACID METHYL ESTER

  • Product code: SSC-035813
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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, 0.25g, 25g, 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 6
  • 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 128577-47-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Hong Kong Inquiry
5g ≥95% 4 In Stock Shenzhen Inquiry
10g ≥95% 4 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
25g ≥95% 1 In Stock Shenzhen Inquiry
100g ≥95% 1 In Stock Shenzhen Inquiry

128577-47-9 / methyl 4-(bromomethyl)-3-fluorobenzoate

Standard CAS: 128577-47-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
128577-47-9
Multi CAS
No
Molecular Formula
C9H8BrFO2
Molecular Weight
247.060000
Exact Mass
245.969170
SMILES
COC(=O)C1=CC(=C(C=C1)CBr)F
InChI
InChI=1S/C9H8BrFO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,5H2,1H3
InChIKey
OJBQAHZJVDWSFD-UHFFFAOYSA-N

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
50.37
TPSA
26.3

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.4
Consensus LogP
2.37
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P342+P316, P363, P403, P405, and P501

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