3-Nitrobenzonitrile

HCID 12079
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Substructure searchFind similar structures

Basic information

CAS
619-24-9
Standard SMILES
N#Cc1cccc([N+](=O)[O-])c1
InChIKey
RUSAWEHOGCWOPG-UHFFFAOYSA-N
Molecular formula
C7H4N2O2
Average molar mass
148.12 g/mol
Monoisotopic mass
148.02727737

Names & identifiers

Preferred name
3-Nitrobenzonitrile
IUPAC
3-nitrobenzonitrile
English name
3-Nitrobenzonitrile
Molecular formula
C7H4N2O2
Molecular weight
148.12

Names & synonyms

3-Nitrobenzonitrile619-24-9Benzonitrile, 3-nitro-M-NITROBENZONITRILE3-Cyanonitrobenzenem-CyanonitrobenzeneNSC-5382JDN9Z8WU2RDTXSID5060697RefChem:504488DTXCID2043169210-587-7
Show more names
3-NBNNSC 5382AKOS B004093m-nitrobenzene3-NitrbenzonitrileBetweennitrobenzene3-nitro-benzonitrilm-nitro-benzonitril
Benzonitrile, m-nitro-12402-46-93-Nitro-benzonitrilem-NitrocyanobenzeneMFCD00007194AI3-163103-nitrobenzenecarbonitrileNSC5382

Database identifiers

CAS
619-24-9
PubChem CID
12079
DTXSID
DTXSID5060697
ChEMBL
CHEMBL57012
UNII
JDN9Z8WU2R
EC Number
210-587-7
Nikkaji
J55.471E

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
69.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.3
Vapor Pressure0.00217 [mmHg]
Physical DescriptionPale yellow powder with an almond-like odor; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
114 · 114-117 °C(lit.)
Boiling point
165 °C · 165 °C (21 mmHg)
Density
0.33 g/cm3 · 0.33 g/cm3 (20℃)
refractive index
1.53 · 1.5300 (estimate)
Flash point
165 °C/21mm · 165°C/21mm
storage temp.
30 °C · Store below +30°C.

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (14.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: No longer Valid Update: 07-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21231

Benzonitrile, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses somnolence and cyanosis in oral lethal-dose studies of rats; [RTECS] May cause irritation; May induce methemoglobinemia; Harmful by skin absorption; Toxic by ingestion; [Alfa Aesar MSDS] See NITRILES. See Nitrobenzene.
Hazard Classes and CategoriesAcute Tox. 3 (14.6%)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
DI4900000
ridadr
UN 3439 6.1/PG 2
hs_code
29269095

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzonitrile, 3-nitro-: ACTIVE

Applications

Uses3-Nitrobenzonitrile is a compound useful in organic synthesis.

Uses3-Nitrobenzonitrile (cas# 619-24-9) is a compound useful in organic synthesis.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北博杰生物科技有限公司0713-2060728 15629612610
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Related reactions

23 records
New reaction record

Compound notes

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