CAS RN: 117572-79-9
3-Bromo-4-methoxybenzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250714 | 5g / 10g / 25g / 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-017417
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
- Available purity: >97%
- Inventory rows with stock: 5
- 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 | Shenzhen | Inquiry |
| 25g | >97% | 5 In Stock | Beijing | Inquiry |
| 100g | >97% | 3 In Stock | Beijing | Inquiry |
| 500g | >97% | 0 Out of Stock | Shanghai | Inquiry |
117572-79-9 / 3-bromo-4-methoxybenzonitrile
3-Bromo-4-methoxybenzonitrile | QHWZMDRKTYTPEE-UHFFFAOYSA- | DTXSID20352917
Basic Information
CAS
117572-79-9
Multi CAS
Yes
Molecular Formula
C8H6BrNO
Molecular Weight
212.040000
Exact Mass
210.963280
SMILES
COC1=C(C=C(C=C1)C#N)Br
InChI
InChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKey
QHWZMDRKTYTPEE-UHFFFAOYSA-N
Synonyms
3-Bromo-4-methoxybenzonitrile
QHWZMDRKTYTPEE-UHFFFAOYSA-
DTXSID20352917
RefChem:93175
DTXCID40303981
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.41
TPSA
33.02
LogP / Solubility
WLOGP
2.33
MLOGP
2.05
XLogP3
2.3
Consensus LogP
2.23
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.36
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 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (97.8%): 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 (97.8%): 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
