CAS 627-00-9 4-Chlorobutanoic acid (HCID 12300)

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Basic information

CAS: 627-00-9
Standard SMILES: O=C(O)CCCCl
InChIKey: IPLKGJHGWCVSOG-UHFFFAOYSA-N
Molecular formula: C4H7ClO2
Average molar mass: 122.55 g/mol
Monoisotopic mass: 122.01345714

Names & identifiers

Preferred name: 4-Chlorobutanoic acid
IUPAC: 4-chlorobutanoic acid
English name: 4-Chlorobutyric acid
Molecular formula: C4H7ClO2
Molecular weight: 122.55

Names & synonyms

4-Chlorobutanoic acid4-CHLOROBUTYRIC ACIDButanoic acid, 4-chloro-Gammachlorobutyric acidNSC 6391Cl(CH2)3COOHEINECS 210-977-7NSC 76578.gamma.-Chloro-n-butyric acidDTXSID8060828RefChem:98564gamma-Chloro-n-butyric acid

Show more names

Levetiracetam-124-ChlorobutyricAciRARECHEM AL BO 01774-chloro-butanoicaci4-clorobutanoic acid

DTXCID9043485210-977-7InChI=1/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7IPLKGJHGWCVSOG-UHFFFAOYSA-N627-00-9Butyric acid, 4-chloro-gamma-Chlorobutyric acid4-chlorobutanoicacid

Database identifiers

CAS: 627-00-9
PubChem CID: 12300
DTXSID: DTXSID8060828
UNII: FW74RY75G3
EC Number: 210-977-7
Nikkaji: J511H

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 62.7

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 12 · 12-16 °C(lit.)
Boiling point: 196 °C22 · 196 °C22 mm Hg(lit.)
Density: 1.24 g/mL · 1.24 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.451(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Ether
form: clear liquid
pka: 4.52 · 4.52(at RT℃)
color: Colorless to Almost colorless
BRN: 1700264 · 1700264
InChI: InChI=1S/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
InChIKey: IPLKGJHGWCVSOG-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159000
risk_code: 22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H302-H314
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
Precautionary statements: P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanoic acid, 4-chloro-: ACTIVE

Applications

Uses4-Chlorobutanoic Acid is an impurity of Levetiracetam(L331500) which is (S)-enantiomer of Etiracetam (E932970) and the ethyl analog of Piracetam (P500800). Used as an anticonvulsant. Neuroprotective & Neuroresearch Product.