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CAS 131858-37-2 3-FLUORO-4-NITROBENZYL BROMIDE molecular structure lightbox
CAS RN: 131858-37-2

3-FLUORO-4-NITROBENZYL BROMIDE

  • Product code: SSC-038946
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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: 0.25g, 5g, 1g, 10g, 25g
  • Available purity: >98%
  • 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 131858-37-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g -- 2 In Stock Shanghai Inquiry
0.25g >98% 2 In Stock Beijing Inquiry
5g -- 1 In Stock Beijing Inquiry
5g >98% 1 In Stock Shenzhen Inquiry
1g -- 0 Out of Stock Beijing Inquiry
1g >98% 0 Out of Stock Shanghai Inquiry
10g -- 0 Out of Stock Beijing Inquiry
10g >98% 0 Out of Stock Shenzhen Inquiry
25g -- 0 Out of Stock Hong Kong Inquiry
25g >98% 0 Out of Stock Beijing Inquiry

131858-37-2 / 4-(bromomethyl)-2-fluoro-1-nitrobenzene

Standard CAS: 131858-37-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131858-37-2
Multi CAS
No
Molecular Formula
C7H5BrFNO2
Molecular Weight
234.020000
Exact Mass
232.948770
SMILES
C1=CC(=C(C=C1CBr)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrFNO2/c8-4-5-1-2-7(10(11)12)6(9)3-5/h1-3H,4H2
InChIKey
ZOZJSWIXPIVMRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.69
TPSA
43.14

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.4
Consensus LogP
2.45
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.28

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (90%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (10%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (30%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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