3,4,5,6-Tetrahydrophthalic anhydride (HCID 12475)

Overview

RN given refers to cpd with locants as specified

Names & identifiers

Preferred name: 3,4,5,6-Tetrahydrophthalic anhydride
IUPAC: 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
English name: 3,4,5,6-Tetrahydrophthalic anhydride
Molecular formula: C8H8O3
Molecular weight: 152.15

Names & synonyms

3,4,5,6-Tetrahydrophthalic anhydride2426-02-01,3-Isobenzofurandione, 4,5,6,7-tetrahydro-3,4,5,6-Tetrahydrophthalic acid anhydride01D3M89A2WNSC-11211NSC-61333DTXSID9075298RefChem:485678DTXCID8037043219-374-34,5,6,7-tetrahydroisobenzofuran-1,3-dione

Show more names

TMMA1-CYCLOHEXENE-1,2-DICARBOXYLIC ANHYDRIDE3,4,5,6-TETRAHYDROPHTHALIC ANHYDRIDE, 95 %3,4,5,6-THPATIMTEC-BB SBB0076963,4,5,6-Tetrahydroph3,4,5,6-TetrahydrophthaLTetrahydrophthalic acid anhydride4,5,6-Tetrahydrophthalic anhydride1-CYCLOHEXENEDICARBOXYLIC ANHYDRIDE

4,5,6,7-Tetrahydro-2-benzofuran-1,3-dioneCyclohexene-1,2-dicarboxylic anhydrideMFCD000059171,3,4,5,6,7-hexahydro-2-benzofuran-1,3-dione4,5,6,7-Tetrahydro-isobenzofuran-1,3-dione1, 4,5,6,7-tetrahydro-UNII-01D3M89A2Wdelta-TPA

Database identifiers

CAS: 2426-02-0
PubChem CID: 12475
DTXSID: DTXSID9075298
UNII: 01D3M89A2W
EC Number: 219-374-3
Nikkaji: J76.414K

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 237

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physicochemical properties

Melting point: 69 · 69-73 °C(lit.)
Boiling point: 234.6 °C · 234.6°C (rough estimate)
Density: 1.2 · 1.2000
refractive index: 1.4447 · 1.4447 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly, Sonicated), DMSO (Sparingly)
form: Crystalline Powder
color: White to cream
Water Solubility: REACTS
BRN: 136335 · 136335
Stability: Moisture Sensitive
InChI: 1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
InChIKey: HMMBJOWWRLZEMI-UHFFFAOYSA-N
SMILES: O=C1OC(=O)C2=C1CCCC2
CAS DataBase Reference: 2426 · 2426-02-0(CAS DataBase Reference)
FDA UNII: 1 D3M89A2W · 01D3M89A2W
NIST Chemistry Reference: 1 · 1-Cyclohexene-1,2-dicarboxylic anhydride(2426-02-0)
EPA Substance Registry System: 1 · 1,3-Isobenzofurandione, 4,5,6,7-tetrahydro- (2426-02-0)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 5 · GHS05,GHS08
Signal word: Danger
Hazard statements: 314 · H314-H317-H334-H412-H290
Precautionary statements: 501 · P501-P273-P272-P260-P234-P264-P280-P284-P390-P342+P311-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310-P406-P405
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-52/53-42/43-41
Safety Statements: 26 · 26-36-61-37/39-24-22
RIDADR: 2698 · 2698
WGK Germany: 3 · 3
F: 10 · 10-21
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29173990 · 29173990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 3 Eye · Aquatic Chronic 3Eye Dam. 1Resp. Sens. 1Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Danger

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 3 items

Hazard Traits - Respiratory Toxicity

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Tetrahydrophthalic anhydride: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 3 items

Skin Sens. 1 (100%)

Eye damage - category 1

Eye Dam. 1

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
ridadr: 2698
hs_code: 29173990
risk_code: 36/37/38-52/53-42/43-41
Signal word: Danger
Symbol(GHS): GHS05,GHS08
hazard_code: Xi,Xn
safety_code: 26-36-61-37/39-24-22
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H314-H317-H334-H412-H290
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Resp. Sens. 1Skin Sens. 1
Precautionary statements: P501-P273-P272-P260-P234-P264-P280-P284-P390-P342+P311-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310-P406-P405

Chemistry & industry

Uses & manufacturing

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing Information1,3-Isobenzofurandione, 4,5,6,7-tetrahydro-: ACTIVE

Applications

Uses3,4,5,6-Tetrahydrophthalic Anhydride is useful in the synthesis and biological evaluation of 6-hydroxypyridazinone benzisoxazoles as an atypical antipsychotics.