CAS 23351-91-9 5-Bromoisophthalic acid (HCID 90073)

Names & identifiers

Preferred name: 5-Bromoisophthalic acid
IUPAC: 5-bromobenzene-1,3-dicarboxylic acid
English name: 5-Bromoisophthalic acid
Molecular formula: C8H5BrO4
Molecular weight: 245.03

Names & synonyms

5-Bromoisophthalic acid23351-91-91,3-Benzenedicarboxylic acid, 5-bromo-5-bromo-1,3-benzenedicarboxylic acidEINECS 245-602-6DTXSID4066882RefChem:534063DTXCID9036850245-602-65-bromobenzene-1,3-dicarboxylic acidMFCD001520195-Bromoisophthalic acid, 97%

Show more names

5-BromoisophthaL1,3-Benzenedicarbo375-Bromo-isonaphthol5-BromoisophthalicAcid>5-Bromoisophthalic acid,96%5-BROMOISOPHTHALIC ACID 96%5-bromobenzene-1,3-dicarboxylate5-bromobenzene-1,3-dicarboxylicaci5-Bromo-1,3-benzenedicarboxyic acid

5-Bromoisophthalicacid5-bromo-isophthalic acid5-Bromo-1,3-benzenedicarbonicacid,5-Bromo-1,3-benzenedicarboxylicacid,5-Bromoisophthalicacid5-BROMO-1,3-BENZENEDICARBONIC ACIDIsophthalic acid, 5-bromo-SCHEMBL475757Y9Z6T6B9C7JATKASGNRMGFSW-UHFFFAOYSA-N

Database identifiers

CAS: 23351-91-9
PubChem CID: 90073
DTXSID: DTXSID4066882
UNII: Y9Z6T6B9C7
EC Number: 245-602-6
Nikkaji: J153.040B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 206

Physicochemical properties

Melting point: 276 · 276-287 °C
Boiling point: 452.1 · 452.1±40.0 °C(Predicted)
Density: 1.875 · 1.875
storage temp.: Sealed in dry,Room Temperature
pka: 3.14 · 3.14±0.10(Predicted)
form: powder to crystal
color: White to Almost white
Water Solubility: Insoluble in water.
InChI: InChI=1S/C8H5BrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: JATKASGNRMGFSW-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(Br)=CC(C(O)=O)=C1
CAS DataBase Reference: 23351 · 23351-91-9(CAS DataBase Reference)
EPA Substance Registry System: 5 · 5-Bromoisophthalic acid (23351-91-9)
UNSPSC Code: 26111700 · 26111700
NACRES: 23 · NA.23
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38-25
Safety Statements: 37 · 37/39-26-45-36/37/39
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: Ⅲ
HS Code: 29173990 · 29173990
Storage Class: 6.1 D · 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (87.2%)

Safety data

wgk: 3
tsca: TSCA listed
ridadr: 2811
hs_code: 29173990
risk_code: 36/37/38-25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 37/39-26-45-36/37/39
hazard_class: 6.1
Storage Class: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
packing_group: Ⅲ
Hazard statements: H301
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-bromo-: INACTIVE

Applications · 3 items

UsesFunctionalizable MOF linker with an electron rich hetero atom. Reactant for: Preparation of manganese(II) bromoisophthalate bis(pyridyl)ethane coordination polymer Preparation of nickel(II) and cobalt(II) bromoisophthalate coordination polymers Preparati

UsesReactant for:Preparation of manganese(II) bromoisophthalate bis(pyridyl)ethane coordination polymerPreparation of nickel(II) and cobalt(II) bromoisophthalate coordination polymersPreparation of copper bromoisophthalate bis(triazolyl)butane coordination polymerPreparation of cesium isophthalate crown ether complexesHydrothermal preparation of zinc and cadmium bromoisophthalate polymeric complexes with dipyridyl-type coligands

General DescriptionThis product has been enhanced for energy efficiency.