Basic information
- CAS
6939-93-1- Standard SMILES
O=C(O)c1ccc(Br)c(C(=O)O)c1- InChIKey
MSQIEZXCNYUWHN-UHFFFAOYSA-N- Molecular formula
- C8H5BrO4
- Average molar mass
- 245.03 g/mol
- Monoisotopic mass
- 243.93712074
Names & identifiers
- Preferred name
- 4-Bromo-1,3-benzenedicarboxylic acid
- IUPAC
- 4-bromobenzene-1,3-dicarboxylic acid
- English name
- 4-Bromoisophthalic acid
- Molecular formula
- C8H5BrO4
- Molecular weight
- 245.03
Names & synonyms
4-Bromoisophthalic acid6939-93-14-bromo-1,3-benzenedicarboxylic acidAB8MA69VHGNSC-38770DTXSID50219509RefChem:98198DTXCID50142000230-078-34-bromobenzene-1,3-dicarboxylic acid1,3-Benzenedicarboxylic acid, 4-bromo-MFCD00002404
Show more names
TIMTEC-BB SBB0031894-Bromoisophthalic acid,97%4-Bromoisophthalic acid 97%4-Bromoisophthalic Acid >1,3-Dicarboxy-4-bromobenzene4-BroMoisophthalic acid, 97% 25GR4-bromo-3-benzenedicarboxylicacid
EINECS 230-078-3SCHEMBL70653NSC 38770PS-4840SY048475EN300-1246834-Bromoisophthalicacid2-BROMOBENZENE-1,5-DICARBOXYLIC ACID
Database identifiers
- CAS
6939-93-1- PubChem CID
- 81361
- DTXSID
DTXSID50219509- UNII
- AB8MA69VHG
- EC Number
- 230-078-3
- Nikkaji
- J153.039I
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Melting point
- 297 · 297-299 °C(lit.)
- Boiling point
- 430.6 · 430.6±40.0 °C(Predicted)
- Density
- 1.8281 · 1.8281 (rough estimate)
- refractive index
- 1.449 · 1.4490 (estimate)
- storage temp.
- Store at room temperature
- solubility
- soluble in Methanol
- form
- Crystalline Powder and Chunks
- pka
- 2.48 · 2.48±0.10(Predicted)
- color
- White to off-white
- BRN
- 1959392 · 1959392
- InChI
- 1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
- InChIKey
- MSQIEZXCNYUWHN-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(Br)c(c1)C(O)=O
- CAS DataBase Reference
- 6939 · 6939-93-1(CAS DataBase Reference)
- FDA UNII
- 8 MA69VHG · AB8MA69VHG
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
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 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1,3-Benzenedicarboxylic acid, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29173990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-37
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses4-Bromoisophthalic Acid is an inhibitor of glutamate decarboxylase.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
常州市阿尔捷化工商贸有限公司13813686894 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Related reactions
8 records
Compound notes
Loading…