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CAS 101581-13-9 2-Chloro-5-Methoxy-4-nitro-benzoic acid molecular structure lightbox
CAS RN: 101581-13-9

2-Chloro-5-Methoxy-4-nitro-benzoic acid

  • Product code: SSC-002402
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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 101581-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 2 In Stock Shenzhen Inquiry
0.25g ≥97% 2 In Stock Beijing Inquiry
1g ≥97% 2 In Stock Shanghai Inquiry
5g ≥97% 2 In Stock Beijing Inquiry

101581-13-9 / 2-chloro-5-methoxy-4-nitrobenzoic acid

2-chloro-5-methoxy-4-nitrobenzoic acid | RefChem:469377 | 857-715-3

Standard CAS: 101581-13-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101581-13-9
Multi CAS
No
Molecular Formula
C8H6ClNO5
Molecular Weight
231.590000
Exact Mass
230.993450
SMILES
COC1=C(C=C(C(=C1)C(=O)O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO5/c1-15-7-2-4(8(11)12)5(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
OJMMHUJTCVSTMS-UHFFFAOYSA-N
Synonyms
2-chloro-5-methoxy-4-nitrobenzoic acid RefChem:469377 857-715-3 2-chloro-5-methoxy-4-nitro-benzoic acid MFCD26395066

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.62
TPSA
89.67

LogP / Solubility

WLOGP
1.96
MLOGP
1.72
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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