CAS 1195-52-4 2-Propenoic acid, 3-(3-thienyl)- (HCID 102020)

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Basic information

CAS: 1195-52-4
Standard SMILES: O=C(O)C=Cc1ccsc1
InChIKey: VYRYYUKILKRGDN-UHFFFAOYSA-N
Molecular formula: C7H6O2S
Average molar mass: 154.19 g/mol
Monoisotopic mass: 154.0088506

Names & identifiers

Preferred name: 2-Propenoic acid, 3-(3-thienyl)-
IUPAC: 3-thiophen-3-ylprop-2-enoic acid
English name: 3-(3-Thienyl)acrylic acid
Molecular formula: C7H6O2S
Molecular weight: 154.19

Names & synonyms

3-thiophen-3-ylprop-2-enoic acid2-Propenoic acid, 3-(3-thienyl)-3-(thiophen-3-yl)prop-2-enoic acid3-Thiophene-3-yl-acrylic acidSCHEMBL1126747YQF31583-(3-thienyl)prop-2-enoic acidDTXSID301312217PD049645DB-041479(E)-3-(thiophen-3-yl)acrylic acidTIMTEC-BB SBB004033

Show more names

RARECHEM BK HC S1953-(Thien-3-yl)acrylicLABOTEST-BB LT004549853-THIOPHENEACRYLIC ACIDThiophene-3-acrylic acid3-THIEN-3-YLACRYLIC ACID3-(3-Thienyl)acrylic acid3-(3-Thienyl)propenoic acid

Database identifiers

CAS: 1195-52-4
PubChem CID: 102020
DTXSID: DTXSID301312217

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 155 °C · 155 °C
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Powder
color: Pale Brown
CAS DataBase Reference: 1195 · 1195-52-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090