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4-Benzyloxyindole

4-Benzyloxyindole structure

CAS No:
20289-26-3
Formula:
C15H13NO
Chemical Name:
4-Benzyloxyindole
Synonyms:
1H-Indole,4-(phenylmethoxy)-;Indole,4-(benzyloxy)-;4-(Phenylmethoxy)-1H-indole;4-Benzyloxyindole;4-Benzyloxy-1H-indole;NSC 92539;CC-1-33
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Off-White Crystalline Solid with Few Darker (Brown) Particles

4-Benzyloxyindole Basic Attributes

Molecular Weight：

223.27

Exact Mass：

223.27

BRN：

183150

EC Number：

243-690-0

NSC Number：

92539

DSSTox ID：

DTXSID60174155

HScode：

29339990

Characteristics

PSA：

XLogP3：

3.5

Appearance：

white to off-white powder

Density：

1.2±0.1 g/cm3

Melting Point：

72-74 °C

Boiling Point：

411.6°C at 760 mmHg

Flash Point：

148.9±12.0 °C

Refractive Index：

1.670

Vapor Pressure：

1.31E-06mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-37/39

Marks：

Hazard note：

Irritant

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 43 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Benzyloxyindole Use and Manufacturing

Indole derivative as substrate-binding; N297Q and I300V mutants of cytochrome P 450 2A6 display expansion of substrate specificity of cytochrome P 450 2A6 to oxidize substituted indoles

Computed Properties

Molecular Weight:223.27
XLogP3:3.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:3
Exact Mass:223.099714038
Monoisotopic Mass:223.099714038
Topological Polar Surface Area:25
Heavy Atom Count:17
Complexity:237
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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