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CAS 118664-99-6 Benzene, 1-chloro-2-fluoro-4-methyl-5-nitro- molecular structure lightbox
CAS RN: 118664-99-6

Benzene, 1-chloro-2-fluoro-4-methyl-5-nitro-

  • Product code: SSC-018555
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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
  • 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 118664-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry

118664-99-6 / 1-chloro-2-fluoro-4-methyl-5-nitrobenzene

1-CHLORO-2-FLUORO-4-METHYL-5-NITROBENZENE | DTXSID00459039 | RefChem:229285

Standard CAS: 118664-99-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118664-99-6
Multi CAS
Yes
Molecular Formula
C7H5ClFNO2
Molecular Weight
189.570000
Exact Mass
188.999284
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])Cl)F
InChI
InChI=1S/C7H5ClFNO2/c1-4-2-6(9)5(8)3-7(4)10(11)12/h2-3H,1H3
InChIKey
WZEMBGOGKOKTDW-UHFFFAOYSA-N
Synonyms
1-CHLORO-2-FLUORO-4-METHYL-5-NITROBENZENE DTXSID00459039 RefChem:229285 DTXCID60409858 964-939-6

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.8
TPSA
43.14

LogP / Solubility

WLOGP
2.7
MLOGP
2.37
XLogP3
2.8
Consensus LogP
2.62
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-1.96

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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