CAS RN: 177034-24-1
4-Chloro-2-fluoro-5-methoxybenzaldehyde
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINC913556
177034-24-1 / 4-chloro-2-fluoro-5-methoxybenzaldehyde
Basic Information
CAS
177034-24-1
Multi CAS
No
Molecular Formula
C8H6ClFO2
Molecular Weight
188.580000
Exact Mass
188.004035
SMILES
COC1=C(C=C(C(=C1)C=O)F)Cl
InChI
InChI=1S/C8H6ClFO2/c1-12-8-2-5(4-11)7(10)3-6(8)9/h2-4H,1H3
InChIKey
XWPDQEBSWPVPKG-UHFFFAOYSA-N
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)
Corrosive
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (66.7%): 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+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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