CAS 4442-53-9 2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid (HCID 78184)

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Basic information

CAS: 4442-53-9
Standard SMILES: O=C(O)c1cccc2c1OCCO2
InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
Molecular formula: C9H8O4
Average molar mass: 180.16 g/mol
Monoisotopic mass: 180.04225874

Names & identifiers

Preferred name: 2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid
IUPAC: 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
English name: 2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

4442-53-91,4-Benzodioxan-5-carboxylic acid2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylic acid1,4-benzodioxane-5-carboxylic acid2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid1,4-Benzodioxin-5-carboxylic acid, 2,3-dihydro-EINECS 224-670-01MM53EOJ8ADTXSID901961682,3-DIHYDROBENZO(B)(1,4)DIOXINE-5-CARBOXYLIC ACIDRefChem:442165DTXCID00118659

Show more names

4-(23-Dihydro-1AKOS BBS-000027502,3-Dihydro-1,4-benz5-CARBOXY-1,4-BENZODIOXANECompound 3344 hydrochloride4-benzodioxine-5-carboxylic acid

224-670-02,3-dihydro-1,4-benzodioxine-5-carboxylic acidMFCD002394152,3-Dihydro-benzo[1,4]dioxine-5-carboxylic acid2,3-dihydrobenzo[1,4]dioxine-5-carboxylic acidSDCCGMLS-0065913.P001SCHEMBL2519912,3-Ethylenedioxybenzoic Acid

Database identifiers

CAS: 4442-53-9
PubChem CID

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 204

Physicochemical properties

Melting point: 90 · 90-94 °C(lit.)
Boiling point: 334.1 · 334.1±41.0 °C(Predicted)
Density: 1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.09 · 4.09±0.20(Predicted)
color: Light yellow to Brown
InChI: 1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc2OCCOc12
CAS DataBase Reference: 4442 · 4442-53-9(CAS DataBase Reference)
FDA UNII: 1 MM53EOJ8A · 1MM53EOJ8A
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

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 43 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29329900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39-36/37/38
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338