CAS 115822-57-6 Chroman-3-carboxylic acid (HCID 2795458)

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Basic information

CAS: 115822-57-6
Standard SMILES: O=C(O)C1COc2ccccc2C1
InChIKey: UGAGZMGJJFSKQM-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Names & identifiers

Preferred name: Chroman-3-carboxylic acid
IUPAC: 3,4-dihydro-2H-chromene-3-carboxylic acid
English name: Indazol-1-yl-acetic acid
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

Chroman-3-carboxylic acidRefChem:576105802-346-5115822-57-63-Chromanecarboxylic acidchromane-3-carboxylic acid3,4-dihydro-2H-chromene-3-carboxylic acid2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 3,4-DIHYDRO-MFCD037835543,4-dihydro-2H-1-benzopyran-3-carboxylic acidChroman-3-carboxylicacidSDCCGMLS-0066062.P001

Show more names

CHEMBRDG-BB 4005920CHEMBRDG-BB 4402492Indazol-1-yl-acetic acidChroman-3-carboxylicacid,97%chromane-3-carboxylic acid(SALTDATA: FREE)

STL372920AB15875EN300-150443,4-DIHYDRO-2H-BENZOPYRAN-3-CARBOXYLIC ACID3,4-Dihydro-2H-benzopyran-3-carboxylic acid, 97%F2147-1735(R)-Chromane-3-carboxylic acidAMY7825

Database identifiers

CAS: 115822-57-6
PubChem CID: 2795458
DTXSID: DTXSID20383680
EC Number: 802-346-5

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: 13
Formal charge: 0
Complexity: 202

Physicochemical properties

Melting point: 117 · 117-121℃
Boiling point: 356.1 · 356.1±31.0 °C(Predicted)
Density: 1.276 · 1.276±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 4.18 · 4.18±0.20(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C10H10O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-4,8H,5-6H2,(H,11,12)
InChIKey: UGAGZMGJJFSKQM-UHFFFAOYSA-N
SMILES: C1OC2=CC=CC=C2CC1C(O)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.