CAS 63545-55-1 4-Mercaptohydrocinnamic Acid (HCID 579784)

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Basic information

CAS: 63545-55-1
Standard SMILES: O=C(O)CCc1ccc(S)cc1
InChIKey: YQWPHBFLHAJVCG-UHFFFAOYSA-N
Molecular formula: C9H10O2S
Average molar mass: 182.24 g/mol
Monoisotopic mass: 182.04015073

Names & identifiers

Preferred name: 4-Mercaptohydrocinnamic Acid
IUPAC: 3-(4-sulfanylphenyl)propanoic acid
English name: 4-Mercaptohydrocinnamic acid
Molecular formula: C9H10O2S
Molecular weight: 182.24

Names & synonyms

4-Mercaptohydrocinnamic Acid63545-55-13-(4-Mercaptophenyl)propanoic acidDTXSID60342211RefChem:524401DTXCID80293291678-610-73-(4-Sulfanylphenyl)propanoic acid4-MERCAPTOPHENYLPROPIONIC ACID3-(4-Mercaptophenyl)propionic AcidMFCD00060121benzenepropanoic acid, 4-mercapto-

Show more names

Mercaptohydrocinnamicacid4-MercaptohydrocinnamicAcid>4-MercaptodihydrocinnaMic Acid4-Mercaptobenzenepropionic acid4-Mercaptobenzenepropanoic acid3-(4-sulfanylphenyl)propanoicaci4-MERCAPTOHYDROCINNAMIC ACID 95+%

p-Mercaptohydrocinnamic Acid4-Mercaptodihydrocinnamic Acid3-(p-Mercaptophenyl)propionic acidSCHEMBL1810140YQWPHBFLHAJVCG-UHFFFAOYSA-3-(4-Mercaptophenyl)propanoicacid3-(4-Sulfanylphenyl)propanoic acid #AKOS022641186

Database identifiers

CAS: 63545-55-1
PubChem CID: 579784
DTXSID: DTXSID60342211
EC Number: 678-610-7
Nikkaji: J208.741C

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 118 °C · 118°C
Boiling point: 345.1 · 345.1±17.0 °C(Predicted)
Density: 1.248 · 1.248±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: soluble in Methanol
pka: 4.62 · 4.62±0.10(Predicted)
form: Powder
color: Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Safety data

hs_code: 2930909899
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313