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CAS 1114546-30-3 4-Bromo-2-fluoro-3-methylbenzonitrile molecular structure lightbox
CAS RN: 1114546-30-3

4-Bromo-2-fluoro-3-methylbenzonitrile

  • Product code: SSC-012157
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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: 1g
  • 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 1114546-30-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1114546-30-3 / 4-bromo-2-fluoro-3-methylbenzonitrile

4-bromo-2-fluoro-3-methylbenzonitrile | RefChem:98072 | 812-835-5

Standard CAS: 1114546-30-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1114546-30-3
Multi CAS
No
Molecular Formula
C8H5BrFN
Molecular Weight
214.030000
Exact Mass
212.958940
SMILES
CC1=C(C=CC(=C1F)C#N)Br
InChI
InChI=1S/C8H5BrFN/c1-5-7(9)3-2-6(4-11)8(5)10/h2-3H,1H3
InChIKey
PWISOHRBGSJIPW-UHFFFAOYSA-N
Synonyms
4-bromo-2-fluoro-3-methylbenzonitrile RefChem:98072 812-835-5 MFCD23707391 4-bromo-2-fluoro-3-methyl-benzonitrile

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
43.55
TPSA
23.79

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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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