CAS 35700-40-4 2,3-Dihydro-1-benzofuran-7-carboxylic acid (HCID 2795014)

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Basic information

CAS: 35700-40-4
Standard SMILES: O=C(O)c1cccc2c1OCC2
InChIKey: UHXBMSNEECJPSX-UHFFFAOYSA-N
Molecular formula: C9H8O3
Average molar mass: 164.16 g/mol
Monoisotopic mass: 164.04734412

Names & identifiers

Preferred name: 2,3-Dihydro-1-benzofuran-7-carboxylic acid
IUPAC: 2,3-dihydro-1-benzofuran-7-carboxylic acid
English name: 2,3-DIHYDROBENZOFURAN-7-CARBOXYLIC ACID
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

2,3-dihydro-1-benzofuran-7-carboxylic acidRefChem:442209672-219-52,3-Dihydrobenzofuran-7-carboxylic Acid35700-40-4MFCD006715267-Coumarancarboxylic Acid2,3-dihydrobenzo[b]furan-7-carboxylic acid7-Benzofurancarboxylic acid, 2,3-dihydro-AKOS005173483CS-W017912AB92792

Show more names

BUTTPARK 97\04-61Dihydrobenzofurancarboxylicacid2,3-DIHYDROBENZOFURAN-7-CARBOXYLIC AID2,3-Dihydro-7-benzofurancarboxylic acid2,3-dihydro-1-benzofuran-7-carboxylicaci2,3-Dihydrobenzofuran-7-carboxylicAcid>2,3-DIHYDROBENZO[B]FURAN-7-CARBOXYLIC ACID

SY050605D2446Z1201620458SDCCGMLS-0065909.P001A874537SCHEMBL729580orb3030343DTXSID10383518

Database identifiers

CAS: 35700-40-4
PubChem CID: 2795014
DTXSID: DTXSID10383518
EC Number

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: 169 · 169-171
Boiling point: 330.6 · 330.6±31.0 °C(Predicted)
Density: 1.344 · 1.344±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder to crystal
pka: 4.16 · 4.16±0.20(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C9H8O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-3H,4-5H2,(H,10,11)
InChIKey: UHXBMSNEECJPSX-UHFFFAOYSA-N
SMILES: O1C2=C(C(O)=O)C=CC=C2CC1
CAS DataBase Reference: 35700 · 35700-40-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (92.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (92.7%)

Safety data

hs_code: 2932990090
risk_code: 22-51
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313