1-Nitroanthraquinone

HCID 6704CAS 82-34-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: YCANAXVBJKNANM-UHFFFAOYSA-N
Molecular formula: C14H7NO4
Average molar mass: 253.21 g/mol
Monoisotopic mass: 253.0375077

Names & identifiers

Preferred name: 1-Nitroanthraquinone
IUPAC: 1-nitroanthracene-9,10-dione
English name: 1-NITROANTHRAQUINONE
Molecular formula: C14H7NO4
Molecular weight: 253.21

Names & synonyms

1-NITROANTHRAQUINONE9,10-Anthracenedione, 1-nitro-EINECS 201-413-0NSC 121251-Nitro-9,10-anthracenedioneDTXSID3052569RefChem:76583DTXCID4031142201-413-0YCANAXVBJKNANM-UHFFFAOYSA-N82-34-81-nitroanthracene-9,10-dione

Show more names

Nitroanthraquinonetetrafluorotitanium1-Nitoanthrapuinone1-nitro-anthraquinon1-Nitroanthraquinione1-Nitroanthraquinone>alpha-nitroanthraquinone

1-Nitroanthrachinon1-Nitro-anthraquinoneAnthraquinone, 1-nitro-MFCD000191401-nitro-9,10-dihydroanthracene-9,10-dione.alpha.-NitroanthraquinoneGE4B3RL7PKNSC-12125

Database identifiers

CAS: 82-34-8
PubChem CID: 6704
DTXSID: DTXSID3052569
UNII: GE4B3RL7PK
EC Number: 201-413-0
Nikkaji: J47.578E

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 80 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 19
Formal charge: 0
Complexity: 428

Experimental & physicochemical properties

Kovats Retention Index394.38

Physicochemical properties

Melting point: 232.5 · 232.5~233.5℃
Boiling point: 270 · 270~271℃(933Pa)
Density: 1.3146 · 1.3146 (rough estimate)
refractive index: 1.47 · 1.4700 (estimate)
Flash point: 243.3 · 243.3 ±18.5 ℃
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Insoluble in water
form: powder to crystal
color: Light yellow to Brown
InChI: InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H
InChIKey: YCANAXVBJKNANM-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=C2C(C(=O)C3=C(C2=O)C=CC=C3)=CC=C1
CAS DataBase Reference: 82 · 82-34-8(CAS DataBase Reference)
FDA UNII: 4 B3RL7PK · GE4B3RL7PK
EPA Substance Registry System: 9 · 9,10-Anthracenedione, 1-nitro- (82-34-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-36/37/39
RTECS: 7940000 · CB7940000
TSCA: TSCA listed
HS Code: 2914.69 · 2914.69.9000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
rtecs: CB7940000
hs_code: 2914.69.9000
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-36/37/39
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information9,10-Anthracenedione, 1-nitro-: ACTIVE

Applications

Uses1-Nitroanthraquinone is used in the manufacture of various dyes, pharmaceuticals and similar products, either directly or after reduction to l-aminoanthraquinone.

Upstream & downstream products

Upstream raw materials

Anthracene

Downstream products

1-Hydroxy anthraquinone 1-Chloro anthraquinone 1-Anthraquinonesulfonic acid Disperse Red 9 ANTHRAQUINONE-1-DIAZONIUM CHLORIDE

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

济宁市圣奥精细化工有限公司0537-6086888 13793777938 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

114 records

New reaction record

HRID 105418As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 115066As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 116236As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 138104As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 151926As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 203169As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 206338As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 213365As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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