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3-Isochromanone

3-Isochromanone structure

CAS No:
4385-35-7
Formula:
C9H8O2
Chemical Name:
3-Isochromanone
Synonyms:
3H-2-Benzopyran-3-one,1,4-dihydro-;3-Isochromanone;Acetic acid,(α-hydroxy-o-tolyl)-,δ-lactone;1,4-Dihydro-3H-2-benzopyran-3-one;1H-2-Benzopyran-3(4H)-one;Benzeneacetic acid,2-(hydroxymethyl)-,δ-lactone;2-Hydroxymethylphenylacetic acid lactone;3,6-Dihydro-4,5-benzo-2-pyrone;NSC 160530;1,4-Dihydroisochromen-3-one;3,4-Dihydro-1H-2-benzopyran-3-one
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Lamellae

3-Isochromanone Basic Attributes

Molecular Weight：

148.161

Exact Mass：

148.16

EC Number：

224-493-9

NSC Number：

160530

DSSTox ID：

DTXSID00195960

HScode：

2932999099

Characteristics

PSA：

26.3

XLogP3：

1.3

Appearance：

WHITE CRYSTALLINE POWDER

Density：

1.2±0.1 g/cm3

Melting Point：

82-83 °C

Boiling Point：

130 °C @ Press: 1 Torr

Flash Point：

137.7±22.2 °C

Refractive Index：

1.562

Safety Information

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S37/39

Marks：

Xi:Irritant;

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (20%): 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 195 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:148.16
XLogP3:1.3
Hydrogen Bond Acceptor Count:2
Exact Mass:148.052429494
Monoisotopic Mass:148.052429494
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:165
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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