[email protected]
CAS 116-69-8 3-Bromophthalic acid molecular structure lightbox
CAS RN: 116-69-8

3-Bromophthalic acid

Product Availability

Choose a grade to view its available package options.

6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251001 100g In stock Inquiry
Batchno.20250522 10g In stock Inquiry
Batchno.20260223 1g In stock Inquiry
Batchno.20260604 250mg In stock Inquiry
Batchno.20250105 25g In stock Inquiry
Batchno.20260214 5g In stock Inquiry
  • Product code: SSC-016027
GET A QUOTE
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
Request Bulk Quote

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 116-69-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry

116-69-8 / 3-bromophthalic acid

3-bromophthalic Acid | DTXSID90461661 | RefChem:277783

Standard CAS: 116-69-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116-69-8
Multi CAS
Yes
Molecular Formula
C8H5BrO4
Molecular Weight
245.030000
Exact Mass
243.937120
SMILES
C1=CC(=C(C(=C1)Br)C(=O)O)C(=O)O
InChI
InChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
OIGFNQRFPUUACU-UHFFFAOYSA-N
Synonyms
3-bromophthalic Acid DTXSID90461661 RefChem:277783 DTXCID80412480 1,2-Benzenedicarboxylic acid, 3-bromo-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.06
TPSA
74.6

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.9

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

Customers Also Viewed

Get In Touch

Contact Us