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: 10g, 1g, 5g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 1
- 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 |
|---|---|---|---|---|
| 10g | >97% | 2 In Stock | Shanghai | Inquiry |
| 1g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 5g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | >97% | 0 Out of Stock | Shanghai | Inquiry |
1107627-14-4 / methyl 2-bromo-3-chlorobenzoate
methyl 2-bromo-3-chlorobenzoate | RefChem:814180 | 875-644-6
Basic Information
CAS
1107627-14-4
Multi CAS
Yes
Molecular Formula
C8H6BrClO2
Molecular Weight
249.490000
Exact Mass
247.923970
SMILES
COC(=O)C1=C(C(=CC=C1)Cl)Br
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,1H3
InChIKey
DBKFYOHGPURQCZ-UHFFFAOYSA-N
Synonyms
methyl 2-bromo-3-chlorobenzoate
RefChem:814180
875-644-6
MFCD18398719
Methyl2-bromo-3-chlorobenzoate
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.49
TPSA
26.3
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.19
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
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
