CAS RN: 107-80-2
1,3-Dibromobutane
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-008465
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
107-80-2 / 1,3-dibromobutane
1,3-DIBROMOBUTANE | Butane, 1,3-dibromo- | EINECS 203-520-8
Basic Information
CAS
107-80-2
Multi CAS
No
Molecular Formula
C4H8Br2
Molecular Weight
215.910000
Exact Mass
215.897230
SMILES
CC(CCBr)Br
InChI
InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3
InChIKey
XZNGUVQDFJHPLU-UHFFFAOYSA-N
Synonyms
1,3-DIBROMOBUTANE
Butane, 1,3-dibromo-
EINECS 203-520-8
DTXSID30870455
1,3Butylenebromide
Physical Properties
Physical Description
Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
36.8
TPSA
0.0000
LogP / Solubility
WLOGP
2.55
MLOGP
2.25
XLogP3
2.5
Consensus LogP
2.43
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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 (95.7%): 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
