CAS 55582-31-5 2-(Prop-2-yn-1-yloxy)benzoic acid (HCID 2763380)

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Basic information

CAS: 55582-31-5
Standard SMILES: C#CCOc1ccccc1C(=O)O
InChIKey: GWSHQLNZKYWYGT-UHFFFAOYSA-N
Molecular formula: C10H8O3
Average molar mass: 176.17 g/mol
Monoisotopic mass: 176.04734412

Names & identifiers

Preferred name: 2-(Prop-2-yn-1-yloxy)benzoic acid
IUPAC: 2-prop-2-ynoxybenzoic acid
English name: 2-(2-Propynyloxy)benzenecarboxylic acid
Molecular formula: C10H8O3
Molecular weight: 176.17

Names & synonyms

2-(prop-2-yn-1-yloxy)benzoic acidRefChem:461971976-024-955582-31-52-(2-propynyloxy)benzenecarboxylic acid2-prop-2-ynoxybenzoic AcidMFCD030012282-(2-propyn-1-yloxy)Benzoic acid2-prop-2-ynyloxybenzoic acidSCHEMBL2450197SCHEMBL306406062-(prop-2-ynyloxy)benzoic acid

Show more names

Benzoic acid, 2-(2-propyn-1-yloxy)-

DTXSID20376931GWSHQLNZKYWYGT-UHFFFAOYSA-N2-(prop-2-yn-1-yloxy)benzoicacidFCA58231SBB089147AKOS000167377AT189672-[(Prop-2-yn-1-yl)oxy]benzoic acid

Database identifiers

CAS: 55582-31-5
PubChem CID: 2763380
DTXSID: DTXSID20376931
EC Number: 976-024-9
Nikkaji: J2.902.417K

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 86 · 86-87°C
form: solid
InChI: 1S/C10H8O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h1,3-6H,7H2,(H,11,12)
InChIKey: GWSHQLNZKYWYGT-UHFFFAOYSA-N
SMILES: C#CCOC1=C(C=CC=C1)C(O)=O
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 280 · P280-P333+P313
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2918999090 · 2918999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.