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Phenylpropiolic acid

Phenylpropiolic acid structure

CAS No:
637-44-5
Formula:
C9H6O2
Chemical Name:
Phenylpropiolic acid
Synonyms:
2-Propynoic acid,3-phenyl-;Propiolic acid,phenyl-;3-Phenyl-2-propynoic acid;Phenylpropiolic acid;3-Phenylpropiolic acid;Phenylacetylenemonocarboxylic acid;3-Phenylpropynoic acid;Phenylpropynoic acid;Phenylacetylenecarboxylic acid;β-Phenylpropargylic acid;3-Phenylpropargylic acid;NSC 13669;Phenyl-2-propynoic acid;Phenylpropargylic acid;Benzenepropynoic acid;4-Phenylpropynoic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

WHITE TO SLIGHTLY BEIGE FINE CRYSTALLINE POWDER

Solid

Phenylpropiolic acid is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is an alpha,beta-unsaturated monocarboxylic acid, an acetylenic compound and a member of benzenes. It derives from a propynoic acid.

Phenylpropiolic acid Basic Attributes

Molecular Weight：

146.14

Exact Mass：

146.14

EC Number：

211-285-8

NSC Number：

13669

DSSTox ID：

DTXSID7060918

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

Appearance：

Solid

Density：

1.2±0.1 g/cm3

Melting Point：

138 °C

Boiling Point：

302.6°C at 760 mmHg

Flash Point：

151.0±16.9 °C

Refractive Index：

1.603

Water Solubility：

freely soluble

Storage Conditions：

0-6ºC

Collision Cross Section：

121.2 Å² [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36-S24/25

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 48 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

phenylpropiolic acid

Phenylpropiolic acid Use and Manufacturing

Manufacturing Info：

2-Propynoic acid, 3-phenyl-: INACTIVE

Computed Properties

Molecular Weight:146.14
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:146.036779430
Monoisotopic Mass:146.036779430
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:200
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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