2-Bromhexansure

2-Bromohexanoic acid

HCID 12013CAS 616-05-7

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Grundinformationen

Standard-SMILES: CCCCC(Br)C(=O)O
InChIKey: HZTPKMIMXLTOSK-UHFFFAOYSA-N
Summenformel: C6H11BrO2
Durchschnittliche Molmasse: 195,05 g/mol
Monoisotopische Masse: 193,99424169

Namen und Bezeichner

Bevorzugter Name: 2-Bromohexanoic acid
IUPAC: 2-bromohexanoic acid
Lokaler Name: 2-Bromhexansure
Englischer Name: DL-2-Bromohexanoic acid
Summenformel: C6H11BrO2
Molmasse: 195.05

Namen und Synonyme

2-BROMOHEXANOIC ACID616-05-72-Bromocaproic acidHexanoic acid, 2-bromo-alpha-Bromohexanoic acidalpha-Bromo-n-caproic acidalpha-Bromocaproic acid.alpha.-Bromo-n-caproic acid99GKX2FXIB.alpha.-Bromohexanoic acidEINECS 210-461-1NSC 73987

Weitere Namen anzeigen

BROMOHEXANOIC ACID2-bromocaproic2-BROMOHEXANOATE2-bromo-hexanoicaciDL-2-Bromohexanoic aDL-2-BromohexanoicaciDL-a-Bromocaproic acida-Bromo-n-caproic Acid2-Bromo-n-caproic acid

AI3-11171hexanoic acid, 2-bromoNSC-73987DTXSID50883244DL-.ALPHA.-BROMOCAPROIC ACID.ALPHA.-BROMO-N-CAPROIC ACID [MI]RefChem:467265DL-ALPHA-BROMOCAPROIC ACID

Datenbank-Bezeichner

CAS: 616-05-7
PubChem CID: 12013
DTXSID: DTXSID50883244
UNII: 99GKX2FXIB
EC Number: 210-461-1
Nikkaji: J54.006D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 93,1

Physikochemische Eigenschaften

Schmelzpunkt: 4 °C · 4 °C
Siedepunkt: 136 · 136-138 °C/18 mmHg (lit.)
Dichte: 1.37 g/mL · 1.37 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.472(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: alcohol: soluble(lit.)
Aggregatzustand: Liquid
pka: 2.97 · 2.97±0.21(Predicted)
Farbe: Clear light brown to brown
Wasserlöslichkeit: soluble
Merck: 14 · 14,1415
BRN: 1721762 · 1721762
InChI: 1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKey: HZTPKMIMXLTOSK-UHFFFAOYSA-N
SMILES: CCCCC(Br)C(O)=O
CAS Datenbank: 616 · 616-05-7(CAS DataBase Reference)
NIST chemische Informationen: 2 · Hexanoic acid, 2-bromo-(616-05-7)
EPA chemische Informationen: 2 · 2-Bromohexanoic acid (616-05-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302+H312+H332 (32.6%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159000
risk_code: 20/21/22-34-22
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationHexanoic acid, 2-bromo-: ACTIVE

Anwendungen

Verwenden2-Bromohexanoic acid was used as an internal standard in the determination of trans,trans-muconic acid (t,t-MA) in urine by GC-MS method.