CAS 10547-60-1 4-chloro-4′-methoxybenzophenone molecular structure

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CAS RN: 10547-60-1

4-chloro-4′-methoxybenzophenone

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Batchno.20250325	100mg / 250mg / 1g / 5g	Confirm by inquiry	Shanghai, Shandong, Guangdong	Inquiry

Product code: starshine_CAS10547-60-1
Purity/Analytical Methods: >99.0%

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10547-60-1 / (4-chlorophenyl)-(4-methoxyphenyl)methanone

4-Chloro-4'-methoxybenzophenone | (4-chlorophenyl)(4-methoxyphenyl)methanone | IOL9MRR16B

Standard CAS: 10547-60-1 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10547-60-1

Multi CAS

Yes

Molecular Formula

C14H11ClO2

Molecular Weight

246.690000

Exact Mass

246.044757

SMILES

COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H11ClO2/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3

InChIKey

JJVJYPSXZCEIEQ-UHFFFAOYSA-N

Synonyms

4-Chloro-4'-methoxybenzophenone (4-chlorophenyl)(4-methoxyphenyl)methanone IOL9MRR16B 4-chlorophenyl 4-methoxyphenyl ketone p-Chloro-p'-methoxybenzophenone

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.07

Rotatable bonds

H-bond acceptors

Molar refractivity

67.88

TPSA

26.3

LogP / Solubility

WLOGP

3.58

MLOGP

3.16

XLogP3

4.1

Consensus LogP

3.61

Log S (ESOL)

-3.95

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.17

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.59

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.68

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

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