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CAS 101080-03-9 1-Chloro-4-Methoxy-2-Methyl-5-nitro-benzene molecular structure lightbox
CAS RN: 101080-03-9

1-Chloro-4-Methoxy-2-Methyl-5-nitro-benzene

  • Product code: SSC-001926
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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: ≥97%
  • 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 101080-03-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 2 In Stock Hong Kong Inquiry
0.25g ≥97% 2 In Stock Hong Kong Inquiry
1g ≥97% 2 In Stock Shenzhen Inquiry
5g ≥97% 2 In Stock Hong Kong Inquiry

101080-03-9 / 1-chloro-4-methoxy-2-methyl-5-nitrobenzene

1-Chloro-4-methoxy-2-methyl-5-nitrobenzene | 1-chloro-4-methoxy-2-methyl-5-nitro-benzene | Benzene, 1-chloro-4-methoxy-2-methyl-5-nitro-

Standard CAS: 101080-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101080-03-9
Multi CAS
No
Molecular Formula
C8H8ClNO3
Molecular Weight
201.610000
Exact Mass
201.019271
SMILES
CC1=CC(=C(C=C1Cl)[N+](=O)[O-])OC
InChI
InChI=1S/C8H8ClNO3/c1-5-3-8(13-2)7(10(11)12)4-6(5)9/h3-4H,1-2H3
InChIKey
NYKGERLHQSWZHA-UHFFFAOYSA-N
Synonyms
1-Chloro-4-methoxy-2-methyl-5-nitrobenzene 1-chloro-4-methoxy-2-methyl-5-nitro-benzene Benzene, 1-chloro-4-methoxy-2-methyl-5-nitro- MFCD01861454 4-chloro-5-methyl-2-nitroanisole

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.4
TPSA
52.37

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.7
Consensus LogP
2.51
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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