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1-Ethynyl-4-nitrobenzene

1-Ethynyl-4-nitrobenzene structure

CAS No:
937-31-5
Formula:
C8H5NO2
Chemical Name:
1-Ethynyl-4-nitrobenzene
Synonyms:
Benzene,1-ethynyl-4-nitro-;1-Ethynyl-4-nitrobenzene;(p-Nitrophenyl)acetylene;p-Ethynylnitrobenzene;(4-Nitrophenyl)ethyne;(4-Nitrophenyl)acetylene;4-Ethynylnitrobenzene;1-Nitro-4-ethynylbenzene;4-Ethynyl-1-nitrobenzene;p-Nitroethynylbenzene;NSC 71089;4-Nitroethynylbenzene
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Light Yellow Solid

1-Ethynyl-4-nitrobenzene Basic Attributes

Molecular Weight：

147.13

Exact Mass：

147.13

NSC Number：

71089

DSSTox ID：

DTXSID90239544

HScode：

2904209090

Characteristics

PSA：

45.8

XLogP3：

2.3

Density：

1.2±0.1 g/cm3

Melting Point：

147-148 °C @ Solvent: Ethanol

Boiling Point：

246.6°C at 760 mmHg

Flash Point：

112.5±15.4 °C

Refractive Index：

1.580

Safety Information

wgk germany：

safety instructions：

24/25

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:147.13
XLogP3:2.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:147.032028402
Monoisotopic Mass:147.032028402
Topological Polar Surface Area:45.8
Heavy Atom Count:11
Complexity:190
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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