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CAS 1089279-29-7 2-Ethyl-4-fluoro-1-nitrobenzene molecular structure lightbox
CAS RN: 1089279-29-7

2-Ethyl-4-fluoro-1-nitrobenzene

  • Product code: SSC-010115
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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, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 7
  • 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 1089279-29-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shenzhen Inquiry
0.25g >97% 5 In Stock Beijing Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
10g >97% 5 In Stock Shenzhen Inquiry
25g >97% 5 In Stock Beijing Inquiry
100g >97% 4 In Stock Shanghai Inquiry

1089279-29-7 / 2-ethyl-4-fluoro-1-nitrobenzene

2-ethyl-4-fluoro-1-nitrobenzene | RefChem:471816 | 822-240-2

Standard CAS: 1089279-29-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1089279-29-7
Multi CAS
No
Molecular Formula
C8H8FNO2
Molecular Weight
169.150000
Exact Mass
169.053907
SMILES
CCC1=C(C=CC(=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C8H8FNO2/c1-2-6-5-7(9)3-4-8(6)10(11)12/h3-5H,2H2,1H3
InChIKey
MQNMCCCUGXMTSZ-UHFFFAOYSA-N
Synonyms
2-ethyl-4-fluoro-1-nitrobenzene RefChem:471816 822-240-2 MFCD16658616 2-ethyl-4-fluoronitrobenzene

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.43
TPSA
43.14

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
2.7
Consensus LogP
2.34
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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