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CAS 109347-40-2 (3-BROMOPHENYL)ACETALDEHYDE molecular structure lightbox
CAS RN: 109347-40-2

(3-BROMOPHENYL)ACETALDEHYDE

  • Product code: SSC-010618
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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: 4
  • 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 109347-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 2 In Stock Shenzhen Inquiry
0.25g -- 2 In Stock Shenzhen Inquiry
1g -- 2 In Stock Beijing Inquiry
5g -- 2 In Stock Beijing Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry

109347-40-2 / 2-(3-bromophenyl)acetaldehyde

(3-Bromophenyl)acetaldehyde | DTXSID30606559 | RefChem:207568

Standard CAS: 109347-40-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109347-40-2
Multi CAS
No
Molecular Formula
C8H7BrO
Molecular Weight
199.040000
Exact Mass
197.968030
SMILES
C1=CC(=CC(=C1)Br)CC=O
InChI
InChI=1S/C8H7BrO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,5-6H,4H2
InChIKey
GQPCWVVXGHFKQY-UHFFFAOYSA-N
Synonyms
(3-Bromophenyl)acetaldehyde DTXSID30606559 RefChem:207568 DTXCID90557316 860-286-5

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
43.91
TPSA
17.07

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.38

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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