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: 10g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
105942-09-4 / 4-(bromomethyl)-3-fluorobenzonitrile
4-(Bromomethyl)-3-fluorobenzonitrile | DTXSID30382462 | RefChem:288617
Basic Information
CAS
105942-09-4
Multi CAS
Yes
Molecular Formula
C8H5BrFN
Molecular Weight
214.030000
Exact Mass
212.958940
SMILES
C1=CC(=C(C=C1C#N)F)CBr
InChI
InChI=1S/C8H5BrFN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
InChIKey
ZESZAIOGACKOMB-UHFFFAOYSA-N
Synonyms
4-(Bromomethyl)-3-fluorobenzonitrile
DTXSID30382462
RefChem:288617
DTXCID60333487
675-411-7
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.75
TPSA
23.79
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
2.3
Consensus LogP
2.39
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501
