CAS 2528-61-2 Heptanoyl chloride (HCID 17313)

Names & identifiers

Preferred name: Heptanoyl chloride
IUPAC: heptanoyl chloride
English name: Heptanoyl chloride
Molecular formula: C7H13ClO
Molecular weight: 148.63

Names & synonyms

HEPTANOYL CHLORIDE2528-61-2Enanthyl chlorideheptanoylchloriden-Heptanoyl chlorideEnanthic chlorideEnanthoyl chlorideheptanoic acid chlorideMFCD00000763Z2P33BJ4B5Oenanthic chlorideenanthylchloride

Show more names

HeptanoyLheptanoylchloridn-hetanoyl chlorideHEPTANOYL-2-CHLORIDE

Enanthoyl Chloride; Enanthyl Chloride; Heptanoic Acid Chloride; n-Heptanoyl ChlorideEINECS 219-775-3C6H13COClHeptanoyl chloride, 99%EC 219-775-3UNII-Z2P33BJ4B5SCHEMBL825395DTXSID8062496

Database identifiers

CAS: 2528-61-2
PubChem CID: 17313
DTXSID: DTXSID8062496
UNII: Z2P33BJ4B5
EC Number: 219-775-3
Nikkaji: J95.639B

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 81

Experimental & physicochemical properties

Chemical ClassesToxic Gases & Vapors -> Acid Halides

SpringerMaterials PropertiesBoiling point

Physical DescriptionColorless to light yellow liquid with a pungent odor; [Acros Organics MSDS]

Physicochemical properties

Melting point: -84 °C · -84 °C
Boiling point: 173 °C · 173 °C (lit.)
Density: 0.96 g/mL · 0.96 g/mL at 25 °C (lit.)
vapor pressure: 1.18 hPa · 1.18hPa at 20℃
refractive index: 20 · n20/D 1.43(lit.)
Flash point: 137 °F · 137 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Chloroform
form: Liquid
color: Clear colorless to light yellow
Water Solubility: REACTS
Sensitive: Moisture Sensitive
BRN: 605636 · 605636
Stability: Moisture Sensitive
InChI: 1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKey: UCVODTZQZHMTPN-UHFFFAOYSA-N
SMILES: CCCCCCC(Cl)=O
CAS DataBase Reference: 2528 · 2528-61-2(CAS DataBase Reference)
FDA UNII: 2 P33BJ4B5 · Z2P33BJ4B5
NIST Chemistry Reference: Heptanoyl chloride(2528-61-2)
EPA Substance Registry System: Heptanoyl chloride (2528-61-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 314 · H314-H330
Precautionary statements: 260 · P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: T+,C
Risk Statements: 26 · 26-34-37
Safety Statements: 26 · 26-36/37/39-38-45-25
RIDADR: 2920 · UN 2920 8/PG 2
WGK Germany: 1 · 1
F: 9 · 9-21
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29159000 · 29159000
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 1 InhalationAquatic · Acute Tox. 1 InhalationAquatic Chronic 3Eye Dam. 1Skin Corr. 1B
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (68.4%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 158 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 27-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13180

Hazards SummaryReacts with water evolving toxic gas; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; A lachrymator; Harmful by ingestion, inhalation, and skin absorption; [Acros Organics MSDS]

Hazard Classes and CategoriesMet. Corr. 1 (68.4%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

F: 9-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 1
tsca: TSCA listed
ridadr: UN 2920 8/PG 2
hs_code: 29159000
risk_code: 26-34-37
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T+,C
safety_code: 26-36/37/39-38-45-25
hazard_class: 8
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
Hazard statements: H314-H330
REACH Registrations: Active
Hazard Classifications: Acute Tox. 1 InhalationAquatic Chronic 3Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHeptanoyl chloride: ACTIVE

Applications · 3 items

UsesHeptanoyl chloride was used in synthesis of 5α-dihydrotestosterone heptanoate and γ-ketoaldehyde. It was used in the preparation of ester-linked bilayer films.

UsesHeptanoyl Chloride is used in the synthesis of novel class of 2-Aminopyrimidines as CDK1 and CDK2 inhibitors.

General DescriptionHeptanoyl chloride reacts with 2-ethylthiophene in the presence of stannic chloride to give 2-ethyl-5-heptanoylthiophene.