2,3-Dihydrobenzo(b)furan-5-carboxylic acid

HCID 676583

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Basic information

CAS: 76429-73-7
Standard SMILES: O=C(O)c1ccc2c(c1)CCO2
InChIKey: YXYOLVAXVPOIMA-UHFFFAOYSA-N
Molecular formula: C9H8O3
Average molar mass: 164.16 g/mol
Monoisotopic mass: 164.04734412

Names & identifiers

Preferred name: 2,3-Dihydrobenzo(b)furan-5-carboxylic acid
IUPAC: 2,3-dihydro-1-benzofuran-5-carboxylic acid
English name: 2,3-Dihydrobenzo[b]furan-5-carboxylic acid
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

2,3-dihydrobenzo[b]furan-5-carboxylic acid2,3-dihydrobenzo(b)furan-5-carboxylic acidRefChem:442385672-984-576429-73-72,3-Dihydrobenzofuran-5-Carboxylic Acid2,3-dihydro-1-benzofuran-5-carboxylic acid2,3-Dihydrobenzo[b]furan-5-carboxylicacid5-Benzofurancarboxylic acid, 2,3-dihydro-MFCD00085012CDS1_000209AKOS000157507

Show more names

AKOS MSC-0157BUTTPARK 27\04-59RARECHEM AL BO 2045TIMTEC-BB SBB0054202,3-Dihydrobenzo[b]f3-dihydrobenzofuran-5-carboxylic acid5-Benzofurancarboxylicacid, 2,3-dihydro-2,3-Dihydrobenzo[b]furane-5-carboxylicacid

AC-3153SDCCGMLS-0065906.P0012,3-dihydrobenzo[b]furan-5-carboxylic acid, AldrichCPRMaybridge1_002497DivK1c_001249orb3030235SCHEMBL1395976SCHEMBL7426544

Database identifiers

CAS: 76429-73-7
PubChem CID: 676583
DTXSID: DTXSID10350321
EC Number: 672-984-5

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 185 °C · 185 °C
Boiling point: 336.6 · 336.6±31.0 °C(Predicted)
Density: 1.344 · 1.344±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 4.54 · 4.54±0.20(Predicted)
color: beige
InChI: 1S/C9H8O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H,10,11)
InChIKey: YXYOLVAXVPOIMA-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc2OCCc2c1
CAS DataBase Reference: 76429 · 76429-73-7(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-51-22
Safety Statements: 26 · 26-36/37/39-22
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 29321900 · 29321900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2

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 3 reports by companies from 3 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

wgk: WGK 3
hs_code: 29321900
risk_code: 36/37/38-51-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-22
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501