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: 0.25g, 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.25g | >97% | 5 In Stock | Beijing | Inquiry |
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 5 In Stock | Beijing | Inquiry |
| 25g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 5 In Stock | Shenzhen | Inquiry |
1000576-68-0 / 1-bromo-2-chloro-5-fluoro-3-methylbenzene
3-Bromo-2-chloro-5-fluorotoluene | 1000576-68-0 | 1-bromo-2-chloro-5-fluoro-3-methylbenzene
Basic Information
CAS
1000576-68-0
Multi CAS
No
Molecular Formula
C7H5BrClF
Molecular Weight
223.470000
Exact Mass
221.924720
SMILES
CC1=CC(=CC(=C1Cl)Br)F
InChI
InChI=1S/C7H5BrClF/c1-4-2-5(10)3-6(8)7(4)9/h2-3H,1H3
InChIKey
WVPIMQSHAFMKIB-UHFFFAOYSA-N
Synonyms
3-Bromo-2-chloro-5-fluorotoluene
1000576-68-0
1-bromo-2-chloro-5-fluoro-3-methylbenzene
MFCD09800774
Benzene, 1-bromo-2-chloro-5-fluoro-3-methyl-
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
Molar refractivity
43.85
TPSA
0.0000
LogP / Solubility
WLOGP
3.55
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-1.56
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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