7-Nitro-1-tetralone

HCID 38445CAS 40353-34-2

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1CCCc2ccc([N+](=O)[O-])cc21
InChIKey: GWAQYWSNCVEJMW-UHFFFAOYSA-N
Molecular formula: C10H9NO3
Average molar mass: 191.18 g/mol
Monoisotopic mass: 191.05824315

Names & identifiers

Preferred name: 7-Nitro-1-tetralone
IUPAC: 7-nitro-3,4-dihydro-2H-naphthalen-1-one
English name: 7-Nitro-1-tetralone
Molecular formula: C10H9NO3
Molecular weight: 191.18

Names & synonyms

7-Nitro-1-tetralone40353-34-21(2H)-NAPHTHALENONE, 3,4-DIHYDRO-7-NITRO-EINECS 254-887-6NSC 184729BRN 15705153-07-00-01423 (Beilstein Handbook Reference)DTXSID00193345RefChem:106411DTXCID10115836GWAQYWSNCVEJMW-UHFFFAOYSA-N7-nitro-3,4-dihydronaphthalen-1(2H)-one

Show more names

7-NITRO-3,4-DIHYDR7-NITROTETRA-1-LONE7-nitro-1-tetrralone7-Nitrotetralin-1-one7-Nitrotetra-1-lone 98%7-Nitro-1-tetralone,97%3,4-dihydro-7-nitro-1(2h)-naphthalenon

7-Nitrotetralone7-nitro-3,4-dihydro-2H-naphthalen-1-oneMFCD000196613,4-Dihydro-7-nitro-1(2H)-naphthalenone7-nitro-1,2,3,4-tetrahydronaphthalen-1-one7-nitro 1-tetraloneSY0047997-Nitro-3,4-dihydro-1(2H)-naphthalenone

Database identifiers

CAS: 40353-34-2
PubChem CID: 38445
DTXSID: DTXSID00193345
EC Number: 254-887-6
Nikkaji: J54.254G

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 108 · 108-109°C
Boiling point: 349.1 · 349.1±31.0 °C(Predicted)
Density: 1.322 · 1.322±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Orange to Green
BRN: 1570515 · 1570515
InChI: 1S/C10H9NO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2
InChIKey: GWAQYWSNCVEJMW-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2CCCC(=O)c2c1
CAS DataBase Reference: 40353 · 40353-34-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 1 · 1(2H)-naphthalenone, 3,4-dihydro-7-nitro-(40353-34-2)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261-P271
Hazard Codes: Xn
Risk Statements: 22 · 22-52
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · WGK 3
RTECS: 5025000 · QK5025000
HS Code: 2914790090 · 2914790090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
Toxicity: 50 · mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00954,

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

Safety data

wgk: WGK 3
rtecs: QK5025000
hs_code: 2914790090
Toxicity: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00954,
risk_code: 22-52
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P261-P271