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CAS 1310416-52-4 2-Fluoro-3-methyl-6-bromophenol molecular structure lightbox
CAS RN: 1310416-52-4

2-Fluoro-3-methyl-6-bromophenol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260320 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1310416-52-4
  • Purity/Analytical Methods: >99.0%
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1310416-52-4 / 6-bromo-2-fluoro-3-methylphenol

Standard CAS: 1310416-52-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1310416-52-4
Multi CAS
No
Molecular Formula
C7H6BrFO
Molecular Weight
205.020000
Exact Mass
203.958610
SMILES
CC1=C(C(=C(C=C1)Br)O)F
InChI
InChI=1S/C7H6BrFO/c1-4-2-3-5(8)7(10)6(4)9/h2-3,10H,1H3
InChIKey
JUYXSZKVQBFLEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.5
TPSA
20.23

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-2.12

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
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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