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CAS 176504-70-4 3-Bromo-2-formyltoluene, 6-Bromo-o-tolualdehyde molecular structure lightbox
CAS RN: 176504-70-4

3-Bromo-2-formyltoluene, 6-Bromo-o-tolualdehyde

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-077295
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 176504-70-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

176504-70-4 / 2-bromo-6-methylbenzaldehyde

Standard CAS: 176504-70-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176504-70-4
Multi CAS
No
Molecular Formula
C8H7BrO
Molecular Weight
199.040000
Exact Mass
197.968030
SMILES
CC1=C(C(=CC=C1)Br)C=O
InChI
InChI=1S/C8H7BrO/c1-6-3-2-4-8(9)7(6)5-10/h2-5H,1H3
InChIKey
VGOIJJANJVWLQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.27
TPSA
17.07

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.11

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
1.5

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