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CAS 100959-22-6 Methyl 2-Bromo-4-nitrobenzoate molecular structure lightbox
CAS RN: 100959-22-6

Methyl 2-Bromo-4-nitrobenzoate

  • Product code: SSC-001744
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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, 500g
  • Available purity: ≥98%
  • Inventory rows with stock: 2
  • 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 100959-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 5 In Stock Hong Kong Inquiry
5g ≥98% 2 In Stock Shenzhen Inquiry
10g ≥98% 0 Out of Stock Hong Kong Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry
100g ≥98% 0 Out of Stock Hong Kong Inquiry
500g ≥98% 0 Out of Stock Beijing Inquiry

100959-22-6 / methyl 2-bromo-4-nitrobenzoate

Methyl 2-bromo-4-nitrobenzoate | DTXSID30578722 | RefChem:157300

Standard CAS: 100959-22-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100959-22-6
Multi CAS
No
Molecular Formula
C8H6BrNO4
Molecular Weight
260.040000
Exact Mass
258.948020
SMILES
COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
InChIKey
XYMZAFDNPJLOTP-UHFFFAOYSA-N
Synonyms
Methyl 2-bromo-4-nitrobenzoate DTXSID30578722 RefChem:157300 DTXCID60529489 640-134-2

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.14
TPSA
69.44

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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 (66.7%): 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

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