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, 500g, 1000g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 3 In Stock | Shanghai | Inquiry |
| 100g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 500g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 1000g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
1129-28-8 / methyl 3-(bromomethyl)benzoate
Methyl 3-(bromomethyl)benzoate | DTXSID60333760 | methyl 3-[bromomethyl]benzoate
Basic Information
CAS
1129-28-8
Multi CAS
No
Molecular Formula
C9H9BrO2
Molecular Weight
229.070000
Exact Mass
227.978590
SMILES
COC(=O)C1=CC=CC(=C1)CBr
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3
InChIKey
YUHSMQQNPRLEEJ-UHFFFAOYSA-N
Synonyms
Methyl 3-(bromomethyl)benzoate
DTXSID60333760
methyl 3-[bromomethyl]benzoate
RefChem:814967
DTXCID70284850
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
50.41
TPSA
26.3
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
3
Consensus LogP
2.49
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.44
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
Irritant
Signal
Danger
GHS Hazard Statements
H302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H317 (83%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P405, and P501
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501
