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CAS 154257-81-5 5-Chloro-2-Methyl-3-nitro-benzoic acid molecular structure lightbox
CAS RN: 154257-81-5

5-Chloro-2-Methyl-3-nitro-benzoic acid

  • Product code: SSC-063623
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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: 1g, 5g, 10g, 25g, 100g
  • Available purity: >95%
  • 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 154257-81-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 1 In Stock Beijing Inquiry
5g >95% 1 In Stock Hong Kong Inquiry
10g >95% 1 In Stock Shanghai Inquiry
25g >95% 1 In Stock Hong Kong Inquiry
100g >95% 0 Out of Stock Shenzhen Inquiry

154257-81-5 / 5-chloro-2-methyl-3-nitrobenzoic acid

Standard CAS: 154257-81-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
154257-81-5
Multi CAS
No
Molecular Formula
C8H6ClNO4
Molecular Weight
215.590000
Exact Mass
214.998535
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)O
InChI
InChI=1S/C8H6ClNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
KSLZRIXXMKXDEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.8
TPSA
80.44

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.43

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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