Homophthalic anhydride

HCID 12801

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Basic information

CAS: 703-59-3
Standard SMILES: O=C1Cc2ccccc2C(=O)O1
InChIKey: AKHSBAVQPIRVAG-UHFFFAOYSA-N
Molecular formula: C9H6O3
Average molar mass: 162.14 g/mol
Monoisotopic mass: 162.03169405

Overview

structure

Names & identifiers

Preferred name: Homophthalic anhydride
IUPAC: 4H-isochromene-1,3-dione
English name: HOMOPHTHALIC ANHYDRIDE
Molecular formula: C9H6O3
Molecular weight: 162.14

Names & synonyms

HOMOPHTHALIC ANHYDRIDE703-59-31H-2-Benzopyran-1,3(4H)-dioneHomophthalic acid anhydrideDZ8M2RM8MFNSC-2825NSC-401693DTXSID00220569RefChem:146760DTXCID80143060211-873-4Isochroman-1,3-dione

Show more names

1,3-isochromanedioneHomophtalic anhydridehomophthalic?anhydirdeHomoPhthalicAnhydrideOr3,4-2H-Isocoumarin-3-one

1,3-Isochromandione4H-isochromene-1,3-dioneisochromane-1,3-dioneMFCD000068943,4-dihydro-1H-2-benzopyran-1,3-dioneBenzoglutaric anhydride1H-Isochromene-1,3(4H)-dioneNSC 2825

Database identifiers

CAS: 703-59-3
PubChem CID: 12801
DTXSID: DTXSID00220569
UNII: DZ8M2RM8MF
EC Number: 211-873-4
Nikkaji: J193.071K

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 222

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 140 · 140-142 °C(lit.)
Boiling point: 161 °C/1.5mmHg · 161°C/1.5mmHg(lit.)
Density: 1.2599 · 1.2599 (rough estimate)
refractive index: 1.538 · 1.5380 (estimate)
storage temp.: 2 · 2-8°C
form: Powder
color: Slightly yellow to beige
Water Solubility: Decomposes in water.
Sensitive: Moisture Sensitive
BRN: 5244 · 5244
InChI: InChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2
InChIKey: AKHSBAVQPIRVAG-UHFFFAOYSA-N
SMILES: C1(=O)OC(=O)C2=CC=CC=C2C1
CAS DataBase Reference: 703 · 703-59-3(CAS DataBase Reference)
FDA UNII: 8 M2RM8MF · DZ8M2RM8MF
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-21
HS Code: 29173995 · 29173995

Safety & regulation

GHS classification

GHS Classification · 4 items

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10-21
wgk: 3
hs_code: 29173995
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338