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CAS 104901-43-1 Methyl 3-bromo-4-methylbenzoate molecular structure lightbox
CAS RN: 104901-43-1

Methyl 3-bromo-4-methylbenzoate

  • Product code: SSC-006641
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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: 5g, 10g, 25g, 100g, 500g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 104901-43-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 5 In Stock Shanghai Inquiry
10g >97% 5 In Stock Beijing Inquiry
25g >97% 3 In Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Beijing Inquiry
500g >97% 0 Out of Stock Shanghai Inquiry

104901-43-1 / methyl 3-bromo-4-methylbenzoate

Methyl 4-bromo-3-methylbenzoate | DTXSID30391150 | RefChem:355624

Standard CAS: 104901-43-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104901-43-1
Multi CAS
Yes
Molecular Formula
C9H9BrO2
Molecular Weight
229.070000
Exact Mass
227.978590
SMILES
CC1=C(C=C(C=C1)C(=O)OC)Br
InChI
InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey
MASRAGFWFYHMFI-UHFFFAOYSA-N
Synonyms
Methyl 4-bromo-3-methylbenzoate DTXSID30391150 RefChem:355624 DTXCID80342011 629-103-4

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.22
TPSA
26.3

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.31

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (83.3%): 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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