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CAS 704-65-4 METHYL ALPHA-BROMOPHENYL ACETATE molecular structure lightbox
CAS RN: 704-65-4

METHYL ALPHA-BROMOPHENYL ACETATE

  • Product code: SSC-180201
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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: 0.1g, 0.25g, 5g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 8
  • 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 704-65-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Shenzhen Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g -- 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
5g -- 5 In Stock Shenzhen Inquiry
5g >95% 5 In Stock Beijing Inquiry
1g -- 2 In Stock Shenzhen Inquiry
1g >95% 2 In Stock Hong Kong Inquiry

704-65-4 / methyl 2-(2-bromophenyl)acetate

Standard CAS: 704-65-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
704-65-4
Multi CAS
Yes
Molecular Formula
C9H9BRO2
Molecular Weight
229.070000
Exact Mass
227.978590
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
InChIKey
AMVCFIFDMKEIRE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.86
TPSA
26.3

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.4
Consensus LogP
2.16
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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