CAS 39178-35-3 Pyridine-4-carbonyl chloride (HCID 417436)

Names & identifiers

Preferred name: Pyridine-4-carbonyl chloride
IUPAC: pyridine-4-carbonyl chloride
English name: Isonicotinoyl chloride hydrochloride
Molecular formula: C6H5Cl2NO
Molecular weight: 178.02

Names & synonyms

Pyridine-4-carbonyl chlorideEINECS 254-331-2NSC 91025RefChem:870750254-331-214254-57-04-Pyridinecarbonyl chlorideIsonicotinoyl chlorideisonicotinic acid chlorideMFCD01874350isonicotinoylchlorideisonicotinic chloride

Show more names

IsonicotinoyLTIMTEC-BB SBB003768IsonicotinylchlorideHClIsonicotinoylchlorideHClPyridine-4-carbonylchlorideHClChloroisocyanate hydrochloridenikethamide crude impurity 10ISONICOTINYL CHLORIDE HYDROCHLORIDE4-PYRIDINOYL CHLORIDE HYDROCHLORIDE

4-picolinoyl chlorideisonicotinoyl hydrochloride4-pyridylcarbonyl chloridepyrid4-ylcarbonyl chloride4-Pyridinecarbonvl chloridepyrid-4-ylcarbonyl chlorideSCHEMBL2196NCIOpen2_001530

Database identifiers

CAS: 39178-35-3
PubChem CID: 417436
EC Number: 254-331-2
Nikkaji: J27.987K

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: 159 · 159-161 °C(lit.)
storage temp.: Inert atmosphere,Room Temperature
solubility: 50 mg/mL, · methanol: soluble50mg/mL, clear to hazy, colorless to light yellow
form: Crystalline Powder
color: Almost white to beige
Water Solubility: almost transparency
Sensitive: Moisture Sensitive
BRN: 3626052 · 3626052
InChI: InChI=1S/C6H4ClNO.ClH/c7-6(9)5-1-3-8-4-2-5;/h1-4H;1H
InChIKey: BNTRVUUJBGBGLZ-UHFFFAOYSA-N
SMILES: C1(C(Cl)=O)=CC=NC=C1.Cl
CAS DataBase Reference: 39178 · 39178-35-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29333990 · 29333990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29333990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 2 items

UsesIsonicotinyl Chloride Hydrochloride, is a heterocyclic building block used for the synthesis of various pharmaceutical and biologically active compounds. It can be used for the preparation of Tetrahydropyrroloquinolinone type dual inhibitors of Aromatase/Aldosterone Synthase, as a novel stagey for breast cancer patients with the risk of cardiovascular diseases.

UsesIsonicotinoyl chloride hydrochloride was used in the synthesis of 7,16-diisonicotinoyltetraaza[14]annulene.

Upstream & downstream products

Upstream raw materials

Downstream products

propane-1,3-diyl diisonicotinate Pyridine-4-carboxylic acid pentafluorophenyl ester N-[2-(pyridine-4-carbonylamino)ethyl]pyridine-4-carboxamide 4-Pyridinecarboxylic acid, 4,4'-(1,4-phenylene) ester but-2-yne-1,4-diyl diisonicotinate N-(4-Acetylphenyl)isonicotinamide tert-Butyl 4-(isonicotinamido)piperidine-1-carboxylate N-[(R)-9-Methyl-4-oxo-1-phenyl-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-HI]indol-3-yl]isonicotinamide Methyl 2-(pyridin-4-yl)-1,3-benzoxazole-7-carboxylate

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

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

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

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

Related reactions

181 records

New reaction record

HRID 96141As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 98634As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 103927As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 105103As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 115442As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 124190As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 138405As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 138837As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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Basic information