CAS 17570-26-2 3-Methoxycinnamic Acid (HCID 637668)

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Basic information

CAS: 17570-26-2
Standard SMILES: COc1cccc(/C=C/C(=O)O)c1
InChIKey: LZPNXAULYJPXEH-AATRIKPKSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Overview

3-Methoxycinnamic acid is a hydroxycinnamic acid.

Names & identifiers

Preferred name: 3-Methoxycinnamic Acid
IUPAC: (E)-3-(3-methoxyphenyl)prop-2-enoic acid
English name: 3-METHOXYCINNAMIC ACID
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

3-Methoxycinnamic acid6099-04-3(2E)-3-(3-methoxyphenyl)prop-2-enoic acid(E)-3-(3-methoxyphenyl)prop-2-enoic acidtrans-3-Methoxycinnamic acidNSC 5234EINECS 228-049-5DTXSID501035148RefChem:503247DTXCID201060704228-049-5861-306-5

Show more names

Albb-006022AKOS B004084AKOS BBS-00006455RARECHEM BK HC T256O-METHYL-M-CUMARIC ACIDO-METHYL-M-COUMARIC ACIDMETA-METHOXY CINNAMMIC ACID(2E)-3-(3-Methoxyphenyl)acrylicaci

3-(3-Methoxyphenyl)acrylic acid17570-26-2(E)-3-(3-Methoxyphenyl)acrylic acidm-Methoxycinnamic acid(2E)-3-(3-methoxyphenyl)acrylic acid2-Propenoic acid, 3-(3-methoxyphenyl)-, (2E)-MFCD00004386(E)-3-methoxycinnamic acid

Database identifiers

CAS: 17570-26-2、6099-04-3
PubChem CID: 637668
DTXSID: DTXSID70875904

Properties

Computed structural properties

XLogP: 2.1
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: 198

Experimental & physicochemical properties

LogP2.37

Physicochemical properties

Melting point: 116 · 116-119 °C(lit.)
Boiling point: 329.9 · 329.9±17.0 °C(Predicted)
Density: 1.18 g/mL · 1.18 g/mL at 25 °C(lit.)
storage temp.: Sealed in dry,Room Temperature
pka: 4.38 · 4.38±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 17570 · 17570-26-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): 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 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Safety data

wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501