5-phenylpent-4-ynoic Acid

HCID 10975983CAS 3350-92-3
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)CCC#Cc1ccccc1
InChIKey
ZHCGPXAMIOKTJU-UHFFFAOYSA-N
Molecular formula
C11H10O2
Average molar mass
174.2 g/mol
Monoisotopic mass
174.06807956

Names & identifiers

Preferred name
5-phenylpent-4-ynoic Acid
IUPAC
5-phenylpent-4-ynoic acid
English name
4-Pentynoic acid, 5-phenyl-
Molecular formula
C11H10O2
Molecular weight
174.2

Names & synonyms

5-phenylpent-4-ynoic Acid3350-92-3DTXSID50450394RefChem:304695DTXCID404012144-Pentynoic acid, 5-phenyl-SCHEMBL561059ZHCGPXAMIOKTJU-UHFFFAOYSA-NAKOS017531438EN300-8131116Z1262510757

Database identifiers

CAS
3350-92-3
PubChem CID
10975983
DTXSID
DTXSID50450394
Nikkaji
J682.084K

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
13

Physicochemical properties

Melting point
101 °C · 101 °C
Boiling point
340.8 · 340.8±25.0 °C(Predicted)
Density
1.15 · 1.15±0.1 g/cm3(Predicted)
pka
4.24 · 4.24±0.10(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers4 total

南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
上海琼燕医药科技有限公司086-021-15821262312 15821262312 · [email protected]
SHANGHAI YOUNG-CHEM CHEMICAL CO., LTD.13817489192 · [email protected]
南京世洲生物科技有限公司18351873721 · [email protected]

Related reactions

3 records
New reaction record

Linked notes

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