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CAS 1000576-60-2 3-Bromo-5-fluoro-2-iodotoluene molecular structure lightbox
CAS RN: 1000576-60-2

3-Bromo-5-fluoro-2-iodotoluene

  • Product code: SSC-000294
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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, 5g, 10g
  • Available purity: ≥95%
  • 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 1000576-60-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

1000576-60-2 / 1-bromo-5-fluoro-2-iodo-3-methylbenzene

3-Bromo-5-fluoro-2-iodotoluene | 1000576-60-2 | 1-bromo-5-fluoro-2-iodo-3-methylbenzene

Standard CAS: 1000576-60-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000576-60-2
Multi CAS
No
Molecular Formula
C7H5BrFI
Molecular Weight
314.920000
Exact Mass
313.860340
SMILES
CC1=CC(=CC(=C1I)Br)F
InChI
InChI=1S/C7H5BrFI/c1-4-2-5(9)3-6(8)7(4)10/h2-3H,1H3
InChIKey
FGWWSTPAPGETQF-UHFFFAOYSA-N
Synonyms
3-Bromo-5-fluoro-2-iodotoluene 1000576-60-2 1-bromo-5-fluoro-2-iodo-3-methylbenzene MFCD09800772 1-bromo-5-fluoro-2-iodo-3-methyl-benzene

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
Molar refractivity
51.55
TPSA
0.0000

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3.7
Consensus LogP
3.43
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

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)
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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