CAS 618-83-7 5-Hydroxyisophthalic acid (HCID 69257)

Substructure search Find similar structures

Basic information

CAS: 618-83-7
Standard SMILES: O=C(O)c1cc(O)cc(C(=O)O)c1
InChIKey: QNVNLUSHGRBCLO-UHFFFAOYSA-N
Molecular formula: C8H6O5
Average molar mass: 182.13 g/mol
Monoisotopic mass: 182.02152329

Overview

5-Hydroxyisophthalic acid is a 2-hydroxyisophthalic acid.

Names & identifiers

Preferred name: 5-Hydroxyisophthalic acid
IUPAC: 5-hydroxybenzene-1,3-dicarboxylic acid
English name: 5-Hydroxyisophthalic acid
Molecular formula: C8H6O5
Molecular weight: 182.13

Names & synonyms

5-Hydroxyisophthalic acid618-83-75-hydroxybenzene-1,3-dicarboxylic acidIsophthalic acid, 5-hydroxy-5-Hydroxy-1,3-benzenedicarboxylic acid3,5-dicarboxyphenol95UD7B188KNSC-302088RefChem:536243210-565-75-Oxyisophthalic acid5-Hydoxyisophthalic acid

Show more names

OHIPA5-HydroxyisophthaL5-Hydroxy Isophthalate5-hydroxy-isophthalicaci5-HYDROXYISOPTHALIC ACIDHYDROXYISOPHTHALIC-5 ACID5-Hydroxy-m-phthalic acid

1,3-Benzenedicarboxylic acid, 5-hydroxy-5-Hydroxyisosphthalic acid5-HIPAMFCD00002515EINECS 210-565-7NSC 302088QNVNLUSHGRBCLO-UHFFFAOYSA-EC 210-565-7

Database identifiers

CAS: 618-83-7
PubChem CID: 69257
DTXSID: DTXSID1060687
ChEBI: CHEBI:229984

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 94.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 203

Physicochemical properties

Melting point: 298 · 298-302 °C (lit.)
Boiling point: 235.5 °C · 235.5°C (rough estimate)
Density: 1.3293 · 1.3293 (rough estimate)
vapor pressure: 0 Pa · 0Pa at 25℃
refractive index: 1.433 · 1.4330 (estimate)
storage temp.: 30 °C · Store below +30°C.
solubility: 0.6 g/l · 0.6g/l
form: Powder
pka: 3.41 · 3.41±0.10(Predicted)
color: White to slightly yellow
PH: 7 · <7 (H2O, 20℃)
Water Solubility: 0.6 g/L · 0.6g/L(15 ºC)
BRN: 2693561 · 2693561
InChI: 1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey: QNVNLUSHGRBCLO-UHFFFAOYSA-N
Dissociation constant: 0 · 0-0 at 23℃

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 3.7% (2 of 54) of reports.

Warning

H315 (94.4%): 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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: 5-hydroxyisophthalic acid (EC: 210-565-7)

Hazard Classes and CategoriesSkin Irrit. 2 (94.4%)

Safety data

wgk: 2
tsca: TSCA listed
rtecs: CZ4280000
hs_code: 29182990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-24/25-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-hydroxy-: ACTIVE

Applications · 2 items

Uses5-Hydroxyisophthalic Acid is used as a reagent in the synthesis of silver carboxylate metal organic framework (MOF) complexes. 5-Hydroxyisophthalic Acid is also used as the starting material in the synthesis of N,NтАЩ-Bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)carbamoyl)methoxy]-2,4,6-triiodoisophthalamide (B426310); a compound related to Ioversol( I737000) which is a nonionic, low osmolality, radiographic contrast agent.

General DescriptionThe hydrothermal reaction of 5-hydroxyisophthalic acid, Co(II)/Cu(II) and dipyridophenazine, that forms two 3D chiral coordination polymers, was studied.