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CAS 116412-83-0 4-Chloro-3,4′-DimethoxyBenzophenone molecular structure lightbox
CAS RN: 116412-83-0

4-Chloro-3,4′-DimethoxyBenzophenone

  • Product code: SSC-016460
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116412-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

116412-83-0 / (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone

(4-Chlorophenyl)(3,4-dimethoxyphenyl)methanone | 4-Chloro-3',4'-dimethoxybenzophenone | DTXSID60355386

Standard CAS: 116412-83-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116412-83-0
Multi CAS
Yes
Molecular Formula
C15H13ClO3
Molecular Weight
276.710000
Exact Mass
276.055322
SMILES
COC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)OC
InChI
InChI=1S/C15H13ClO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,1-2H3
InChIKey
MLLIIHAKTPXMFF-UHFFFAOYSA-N
Synonyms
(4-Chlorophenyl)(3,4-dimethoxyphenyl)methanone 4-Chloro-3',4'-dimethoxybenzophenone DTXSID60355386 EC 404-610-1 RefChem:402668

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
74.43
TPSA
35.53

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
4.1
Consensus LogP
3.62
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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