2-(Allyloxy)benzoic acid

HCID 3798703

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Basic information

CAS: 59086-52-1
Standard SMILES: C=CCOc1ccccc1C(=O)O
InChIKey: XPWMIGFSEWFXEZ-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Names & identifiers

Preferred name: 2-(Allyloxy)benzoic acid
IUPAC: 2-prop-2-enoxybenzoic acid
English name: 2-(Allyloxy)benzoic acid
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

2-(allyloxy)benzoic acid59086-52-1DTXSID60396572RefChem:253107DTXCID90347431805-094-42-prop-2-enoxybenzoic Acid2-(prop-2-en-1-yloxy)benzoic acidallyloxy benzoic acidMFCD005265432-(2-Propen-1-yloxy)benzoic acid2-allyloxybenzoic acid

Show more names

Benzoic acid, 2-(2-propen-1-yloxy)-2-(allyloxy)benzoic acid(SALTDATA: FREE)

allyloxybenzoic acidBenzoic acid, 2-(2-propenyloxy)-2-(allyloxy)benzoicacid2-Allyloxy-benzoic acidSCHEMBL40310SCHEMBL3504511SCHEMBL3504513SCHEMBL6198842

Database identifiers

CAS: 59086-52-1
PubChem CID: 3798703
DTXSID: DTXSID60396572
EC Number: 805-094-4
Nikkaji: J1.158.905G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 60 · 60-61 °C(Solv: water (7732-18-5))
Boiling point: 316.9 · 316.9±17.0 °C(Predicted)
Density: 1.156 · 1.156±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 3.53 · 3.53±0.36(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 (66.7%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P