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Indole-3-acetonitrile

Indole-3-acetonitrile structure

CAS No:
771-51-7
Formula:
C10H8N2
Chemical Name:
Indole-3-acetonitrile
Synonyms:
1H-Indole-3-acetonitrile;Indole-3-acetonitrile;3-Indolylacetonitrile;Indoleacetonitrile;Indolylacetonitrile;3-(Cyanomethyl)indole;IAN;3-Cyanomethyl-1H-indole;NSC 523272;(1H-Indol-3-yl)acetonitrile;2-(1H-Indol-3-yl)acetonitrile
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

clear yellow-brown to brown liquid after melting

Solid

Indole-3-acetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile.

Indole-3-acetonitrile Basic Attributes

Molecular Weight：

156.18

Exact Mass：

156.18

EC Number：

212-232-1

UNII：

AG97OFW8JW

NSC Number：

523272

DSSTox ID：

DTXSID5061118

HScode：

2933990090

Characteristics

PSA：

39.6

XLogP3：

1.6

Appearance：

Solid

Density：

1.2±0.1 g/cm3

Melting Point：

34.5-36.0 °C

Boiling Point：

160 °C @ Press: 0.2 Torr

Flash Point：

127.6±6.1 °C

Refractive Index：

1.673

Water Solubility：

1587 mg/L @ 25 °C (est)

Storage Conditions：

2-8ºC

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

R20/21/22

safety instructions：

S36/37

RTECS Number：

AM0700000

Marks：

Xn:Harmful

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P280

Hazard Statements：

H302 + H312 + H332

GHS Classification：

|Warning|H302 (95.74%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 47 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

indole-3-acetonitrile

Indole-3-acetonitrile Use and Manufacturing

Manufacturing Info：

1H-Indole-3-acetonitrile: INACTIVE

Computed Properties

Molecular Weight:156.18
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:156.068748264
Monoisotopic Mass:156.068748264
Topological Polar Surface Area:39.6
Heavy Atom Count:12
Complexity:203
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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