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CAS 100487-82-9 Methyl 2-(4-bromo-2-nitrophenyl)acetate molecular structure lightbox
CAS RN: 100487-82-9

Methyl 2-(4-bromo-2-nitrophenyl)acetate

  • Product code: SSC-001060
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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: 5g, 10g, 25g
  • 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 100487-82-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry
10g ＞97% 0 Out of Stock Shenzhen Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

100487-82-9 / methyl 2-(4-bromo-2-nitrophenyl)acetate

Methyl 4-bromo-2-nitrophenylacetate | RefChem:816253 | 800-912-6

Standard CAS: 100487-82-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100487-82-9
Multi CAS
No
Molecular Formula
C9H8BrNO4
Molecular Weight
274.070000
Exact Mass
272.963670
SMILES
COC(=O)CC1=C(C=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)4-6-2-3-7(10)5-8(6)11(13)14/h2-3,5H,4H2,1H3
InChIKey
KHXUTOLCCFWPDH-UHFFFAOYSA-N
Synonyms
Methyl 4-bromo-2-nitrophenylacetate RefChem:816253 800-912-6 methyl 2-(4-bromo-2-nitrophenyl)acetate Benzeneacetic acid, 4-bromo-2-nitro-, methyl ester

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.52
TPSA
69.44

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.2
Consensus LogP
2.03
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.92

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 (100%): 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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