Methyl 4-(3-hydroxyprop-1-ynyl)benzoate

HCID 4448596CAS 61266-36-2
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccc(C#CCO)cc1
InChIKey
QFLBWNWKBXCHKS-UHFFFAOYSA-N
Molecular formula
C11H10O3
Average molar mass
190.19 g/mol
Monoisotopic mass
190.06299418

Names & identifiers

Preferred name
Methyl 4-(3-hydroxyprop-1-ynyl)benzoate
IUPAC
methyl 4-(3-hydroxyprop-1-ynyl)benzoate
English name
4-(3-Hydroxy-prop-1-ynyl)-benzoic acid methyl ester
Molecular formula
C11H10O3
Molecular weight
190.2

Names & synonyms

61266-36-2methyl 4-(3-hydroxyprop-1-yn-1-yl)benzoatemethyl 4-(3-hydroxyprop-1-ynyl)benzoate4-(3-Hydroxy-prop-1-ynyl)-benzoic acid methyl esterMFCD00168848Methyl 4-(3-Hydroxy-1-propyn-1-yl)benzoateAKOS PRN-0008SCHEMBL4990465RARECHEM AL BF 1401DTXSID40403410QFLBWNWKBXCHKS-UHFFFAOYSA-NBenzoic acid, 4-(3-hydroxy-1-propyn-1-yl)-, methyl ester
Show more names
3-[4-(Methoxycarbonyl)phenyl]prop-2-yn-1-olMethyl 4-(3-Hydroxy-prop-1-ynyl)-benzoic acid4- (3-hydroxy-1-propyne) benzoic acid methyl ester
LCA26636Methyl 4-(3-hydroxypropynyl)benzoateAKOS004117922PS-5919methyl 4-(3-hydroxy-1-propinyl)benzoatemethyl 4-(3-hydroxy-1-propynyl)benzoateSY420947methyl4-(3-hydroxyprop-1-yn-1-yl)benzoate

Database identifiers

CAS
61266-36-2
PubChem CID
4448596
DTXSID
DTXSID40403410
Nikkaji
J2.805.307J

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
14

Physicochemical properties

Melting point
82 · 82-84 °C(Solvent: Ethyl acetate; Hexane)
Boiling point
324.9 · 324.9±27.0 °C(Predicted)
Density
1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
13.06 · 13.06±0.10(Predicted)
Appearance
Off-white to yellow Solid

Safety & regulation

Safety data

hs_code
2916310090
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_note
Irritant
Hazard statements
H315-H319-H335

Chemistry & industry

Suppliers46 total

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
山东中图化工有限公司17864755731 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

Related reactions

18 records
New reaction record

Linked notes

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