3-(Benzodioxol-5-yl)propionic acid

HCID 64810

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Basic information

CAS: 2815-95-4
Standard SMILES: O=C(O)CCc1ccc2c(c1)OCO2
InChIKey: UIYJGLLTSVRSBM-UHFFFAOYSA-N
Molecular formula: C10H10O4
Average molar mass: 194.18 g/mol
Monoisotopic mass: 194.0579088

Names & identifiers

Preferred name: 3-(Benzodioxol-5-yl)propionic acid
IUPAC: 3-(1,3-benzodioxol-5-yl)propanoic acid
English name: 3-(3,4-Methylenedioxyphenyl)propionic acid
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

2815-95-43-(3,4-Methylenedioxyphenyl)propionic acid1,3-Benzodioxole-5-propanoic acid3-(1,3-Benzodioxol-5-yl)propanoic acidHydrocinnamic acid, 3,4-(methylenedioxy)-1,3-Benzodioxole-5-propionic acid3,4-Methylenedioxyhydrocinnamic acidBenzo-1,3-dioxole-5-propionic acidNSC 555243-(benzo[d][1,3]dioxol-5-yl)propanoic acidAI3-19943EINECS 220-565-9

Show more names

SBB000324Oprea1_823033657565_ALDRICHSR-01000635976-1TIMTEC-BB SBB000324

QWY6P3S6L13,4-(Methylenedioxy)hydrocinnamic acidBRN 01817353-(Benzodioxol-5-yl)propionic acidNSC-555243,4-Methylenedioxydihydrocinnamic acidDTXSID101824223-(BENZO(1,3)DIOXOL-5-YL)PROPIONIC ACID

Database identifiers

CAS: 2815-95-4
PubChem CID: 64810
DTXSID: DTXSID10182422
UNII: QWY6P3S6L1
EC Number: 220-565-9
Nikkaji: J49.295G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 86 · 86-88°C
Boiling point: 349 ℃ · 349℃
Density: 1.343 · 1.343
Flash point: 142 ℃ · 142℃
storage temp.: 2 · 2-8°C
solubility: Soluble in chloroform and ethyl acetate.
pka: 4.59 · 4.59±0.10(Predicted)
form: Solid
color: Grey
BRN: 181735 · 181735
CAS DataBase Reference: 2815 · 2815-95-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 P3S6L1 · QWY6P3S6L1
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
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 2 · 2
RTECS: 5600000 · MW5600000
HazardClass: IRRITANT
HS Code: 29329990 · 29329990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.6%): 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 44 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 (88.6%)

Safety data

wgk: 2
rtecs: MW5600000
hs_code: 29329990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesSubstituted cinnamic and dihydrocinnamic acids show anti-inflammatory and analgesic activity, with cinnamic acids being more biologically active.