4-Ethynylbenzoic acid

HCID 589706CAS 10602-00-3
Substructure searchFind similar structures

Basic information

Standard SMILES
C#Cc1ccc(C(=O)O)cc1
InChIKey
SJXHLZCPDZPBPW-UHFFFAOYSA-N
Molecular formula
C9H6O2
Average molar mass
146.14 g/mol
Monoisotopic mass
146.03677943

Names & identifiers

Preferred name
4-Ethynylbenzoic acid
IUPAC
4-ethynylbenzoic acid
English name
4-Ethynyl-benzoic acid
Molecular formula
C9H6O2
Molecular weight
146.14

Names & synonyms

4-ethynylbenzoic acid10602-00-3DTXSID90343433RefChem:522956DTXCID90294512800-462-04-Ethynyl-benzoic acidMFCD001688194-EETHYNYLBENZOIC ACID4-ethynyl benzoic acidAKOS005266544CS-W007533
Show more names
DK461RARECHEM AL BO 1500p-Ethynylbenzoic Acid4-EthynylbenzoicAcid>4-Ethylenyl-benzoic acid4-Ethynylbenzoic acid 97%4-Ethynylbenzoic acid, >=95%
DS-13271EN300-11568810.14272/SJXHLZCPDZPBPW-UHFFFAOYSA-N.1Benzoic acid, 4-ethynyl-192705-28-54-EthynylbenzoicAcidBCP20454AM85467

Database identifiers

CAS
10602-00-3
PubChem CID
589706
DTXSID
DTXSID90343433
EC Number
800-462-0
Nikkaji
J514.157E

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Physicochemical properties

Melting point
200 °C · 200°C
Boiling point
277.2 · 277.2±23.0 °C(Predicted)
Density
1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
form
powder or crystals
pka
3.95 · 3.95±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2 (100%)

Safety data

wgk
WGK 3
hs_code
2916399090
risk_code
36/37/38-36-22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn

Chemistry & industry

Applications · 1 item

Uses4-Ethynylbenzoic acid may be used in the synthesis of N-(4-ethynylphenylcarbonyl) L-glutamic acid diethyl ester, a precursor for synthesizing glutamic acid-based dendritic helical poly(phenylacetylene)s. It can also be used to prepare zinc porphyrins attached to various cyclic aromatic hydrocarbon substituents, which can act as potential photo-sensitizers for dye-sensitized solar cells (DSSCs). This product was previously listed as CBR01612.

Upstream & downstream products

Suppliers50 total

南通润丰石油化工有限公司66017690 19952660367 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
斯芬克司药物研发（天津）股份有限公司022-66211289-818 13652044576 · [email protected]

Related reactions

11 records
New reaction record

Linked notes

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