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Benzoylacetone

Benzoylacetone structure

CAS No:
93-91-4
Formula:
C10H10O2
Chemical Name:
Benzoylacetone
Synonyms:
1,3-Butanedione,1-phenyl-;1-Phenyl-1,3-butanedione;Acetoacetophenone;Benzoylacetone;Acetylbenzoylmethane;2-Propanone,benzoyl-;2-Acetylacetophenone;1-Methyl-3-phenyl-1,3-propanedione;1-Benzoyl-2-propanone;α-Acetylacetophenone;4-Phenyl-2,4-butanedione;NSC 100655;NSC 4015;NSC 404283;NSC 405722;NSC 405723;NSC 405724;NSC 83580;NSC 83581;NSC 87898;NSC 88942;NSC 97232;NSC 97233;1-Phenylbutan-1,3-dione;4-Oxo-4-phenylbutan-2-one;1-Phenylbutane-1,3-dione
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

YELLOWISH CRYSTALLINE FLAKES OR CRYST. POWDER

Benzoylacetone Basic Attributes

Molecular Weight：

162.188

Exact Mass：

162.19

EC Number：

202-286-4

UNII：

I3RUV8U115

NSC Number：

100655|4015

DSSTox ID：

DTXSID3021803

HScode：

2914399090

Characteristics

PSA：

34.1

XLogP3：

2.52

Appearance：

Yellow crystalline powder.

Density：

1.0560 g/cm³ @ Temp: 77.8 °C

Melting Point：

56 °C

Boiling Point：

261.5 °C

Flash Point：

96.9±16.8 °C

Refractive Index：

1.515

Water Solubility：

H2O: insoluble

Storage Conditions：

Store at RT.

Toxicity：

LD orl-rat: >500 mg/kg NCNSA6 5,28,53

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

S22-S24/25

RTECS Number：

EK3540200

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-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 4 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1-phenyl-1,3-butanedione

Benzoylacetone Use and Manufacturing

Manufacturing Info：

1,3-Butanedione, 1-phenyl-: ACTIVE

Computed Properties

Molecular Weight:162.18
XLogP3:1.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:162.068079557
Monoisotopic Mass:162.068079557
Topological Polar Surface Area:34.1
Heavy Atom Count:12
Complexity:178
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 93-91-4

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CAS No.: 93-91-4

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