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CAS 112641-64-2 6-Chloro-2-fluoro-3-methoxybenzaldehyde molecular structure lightbox
CAS RN: 112641-64-2

6-Chloro-2-fluoro-3-methoxybenzaldehyde

  • Product code: SSC-012980
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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
  • Available purity: ≥97%
  • 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 112641-64-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 2 In Stock Beijing Inquiry
0.25g ≥97% 2 In Stock Beijing Inquiry
1g ≥97% 2 In Stock Beijing Inquiry

112641-64-2 / 6-chloro-2-fluoro-3-methoxybenzaldehyde

6-Chloro-2-fluoro-3-methoxybenzaldehyde | DTXSID80393841 | RefChem:104382

Standard CAS: 112641-64-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112641-64-2
Multi CAS
Yes
Molecular Formula
C8H6ClFO2
Molecular Weight
188.580000
Exact Mass
188.004035
SMILES
COC1=C(C(=C(C=C1)Cl)C=O)F
InChI
InChI=1S/C8H6ClFO2/c1-12-7-3-2-6(9)5(4-11)8(7)10/h2-4H,1H3
InChIKey
OADUJQWBRPRPQX-UHFFFAOYSA-N
Synonyms
6-Chloro-2-fluoro-3-methoxybenzaldehyde DTXSID80393841 RefChem:104382 DTXCID70344701 802-553-0

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.35
TPSA
26.3

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.24

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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