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Vinyl benzoate

Vinyl benzoate structure

CAS No:
769-78-8
Formula:
C9H8O2
Chemical Name:
Vinyl benzoate
Synonyms:
Benzoic acid,ethenyl ester;Benzoic acid,vinyl ester;Vinyl benzoate;Ethenyl benzoate;NSC 2296
Categories:
Chemical Reagents > Organic Reagents

Description

ChEBI: An enoate ester obtained by the formal condensation of the carboxy group of benzoic acid with ethenol. Metabolite observed in cancer metabolism.

Vinyl benzoate is an enoate ester obtained by the formal condensation of the carboxy group of benzoic acid with ethenol. Metabolite observed in cancer metabolism. It has a role as a human metabolite.

Vinyl benzoate Basic Attributes

Molecular Weight：

148.15900

Exact Mass：

148.16

EC Number：

212-214-3

UNII：

F1E7C1GGKU

NSC Number：

2296

DSSTox ID：

DTXSID50227700

Characteristics

PSA：

26.30000

XLogP3：

1.98690

Density：

1.068 g/cm³ @ Temp: 20 °C

Boiling Point：

72-74 °C @ Press: 3 Torr

Flash Point：

180 °F

Refractive Index：

n20/D 1.529(lit.)

Vapor Pressure：

0.4 mm Hg ( 25 °C)

Safety Information

Transport codes：

NA 1993 / PGIII

wgk germany：

hazard class code：

36/37/38

safety instructions：

S26-S36

RTECS Number：

DI1050000

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (95.56%): 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 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:148.16
XLogP3:2.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:148.052429494
Monoisotopic Mass:148.052429494
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:146
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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