CAS 27321-61-5 Glycerol 1-mononitrate (HCID 12211)

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Basic information

CAS: 27321-61-5
Standard SMILES: O=[N+]([O-])OCC(O)CO
InChIKey: HXWLJBVVXXBZCM-UHFFFAOYSA-N
Molecular formula: C3H7NO5
Average molar mass: 137.09 g/mol
Monoisotopic mass: 137.03242232

Overview

1-mononitroglycerol is a mononitroglycerol that is glycerol in which the hydrogen atom of the hydroxy group at position 1 is replaced by a nitro group. It is a primary alcohol, a diol, a mononitroglycerol and a secondary alcohol.

Names & identifiers

Preferred name: Glycerol 1-mononitrate
IUPAC: 2,3-dihydroxypropyl nitrate
English name: 1-Mononitroglycerin
Molecular formula: C3H7NO5
Molecular weight: 137.09

Names & synonyms

1-Mononitroglycerin624-43-1GLYCEROL 1-MONONITRATEGlyceryl 1-mononitrateGlycerol-1-nitrateglyceryl 1-nitrate212452MD4Jglycerin-1-nitrateglyceryl-1-nitrateRefChem:4107502,3-Dihydroxypropyl nitrate1-Mng

Show more names

1-Nitroglyceringlycerol,1-nitrateglycerol1-mononitrateglyceryl1-mononitrateGlycerol α-mononitrate

1,2,3-Propanetriol, 1-nitrateGlycerol, 1-nitrateGlycerol-1-nitrat1-MononitroglycerolGlycerin 1-nitrate1-nitrate-1,2,3-propanetriolMononitroglycerolGlycerol-1-nitrat [German]

Database identifiers

CAS: 27321-61-5、624-43-1
PubChem CID: 12211
DTXSID: DTXSID80871795
ChEMBL: CHEMBL1636
ChEBI: CHEBI:19070
UNII: 212452MD4J
EC Number: 804-096-2
Nikkaji

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 95.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 88.7

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitrates and Nitrites

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 61 °C · 61°C
Boiling point: 251.89 °C · 251.89°C (rough estimate)
Density: 1.4164 · 1.4164
refractive index: 1.4698 · 1.4698
Flash point: 2 ℃ · 2℃
storage temp.: -20 °C · -20°C
pka: 13.07 · 13.07±0.20(Predicted)
form: liquid
Major Application: pharmaceutical (small molecule)
InChI: 1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2
InChIKey: HXWLJBVVXXBZCM-UHFFFAOYSA-N
SMILES

Safety & regulation

GHS classification

GHS Classification · 4 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)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummarySee NITRATES and NITRITES.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

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

Safety data

wgk: 2
ridadr: UN 1648 3 / PGII
hs_code: 2920900002
risk_code: 11-20/21/22-36
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xn
safety_code: 16-36/37
Storage Class: 3 - Flammable liquids
Hazard statements: H225-H302+H332-H319-H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Precautionary statements

Chemistry & industry

Applications

UsesGlycerin 1-Nitrate is used in method of cancer diagnosis and prognosis by evaluating the expression of human YY1.

Suppliers13 total

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]

深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]

Alfa Chemistry1-516-6625404 · [email protected]

Related reactions

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Compound notes

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