Grundinformationen
- Standard-SMILES
CCCCCCCBr- InChIKey
LSXKDWGTSHCFPP-UHFFFAOYSA-N- Summenformel
- C7H15Br
- Durchschnittliche Molmasse
- 179,1 g/mol
- Monoisotopische Masse
- 178,03571
Namen und Bezeichner
- Bevorzugter Name
- 1-Bromoheptane
- IUPAC
- 1-bromoheptane
- Lokaler Name
- 1-Bromheptan
- Englischer Name
- 1-Bromoheptane
- Summenformel
- C7H15Br
- Molmasse
- 179.1
Namen und Synonyme
1-BROMOHEPTANE629-04-9Heptyl bromiden-Heptyl bromideHeptane, 1-bromo-bromoheptane1-bromo-heptaneMFCD00000273BR10731-Bromo heptaneNSC 7315EINECS 211-068-8
Weitere Namen anzeigen
1-BromheptanHeptylbromidbromo heptane1-bromo-heptanHeptane broMideBromo-n-heptane
heptylbromide1bromoheptanebromo-heptanen-heptylbromide1-heptylbromidebromomethylhexane1 -bromoheptane1-Bromo-heptane; 1-Heptyl Bromide; Heptyl Bromide; NSC 7315; n-Heptyl Bromide
Datenbank-Bezeichner
- CAS
629-04-9- PubChem CID
- 12369
- DTXSID
DTXSID7022095- EC Number
- 211-068-8
- Nikkaji
- J523A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,4
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 35
Experimentelle und physikochemische Eigenschaften
Vapor Pressure1.27 [mmHg]
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Kovats Retention Index
1031；1067；1030；1027.6；1027
1036；1036.2；1018；1042；1061；1040；1029
1262；1266；1252；1262；1268；1282；1256
Physikochemische Eigenschaften
- Schmelzpunkt
- 58 °C · −58 °C(lit.)
- Siedepunkt
- 180 °C · 180 °C(lit.)
- Dichte
- 1.14 g/mL · 1.14 g/mL at 25 °C(lit.)
- Dampfdichte
- 6.18 · 6.18 (vs air)
- Brechungsindex
- 20 · n20/D 1.4499(lit.)
- Flammpunkt
- 141 °F · 141 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- Löslichkeit
- 0.0066 g/l · 0.0066g/l
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to light yellow
- Wasserlöslichkeit
- insoluble
- BRN
- 1697160 · 1697160
- Henry's Law Constant
- 2.2 · 2.2×10-4 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 5.3 · 5.3(24℃)
- Stabilität
- Stable. Flammable. Incompatible with oxidizing agents, strong bases.
- InChI
- 1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3
- InChIKey
- LSXKDWGTSHCFPP-UHFFFAOYSA-N
- SMILES
- CCCCCCCBr
- CAS Datenbank
- 629 · 629-04-9(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Heptane, 1-bromo-(629-04-9)
- EPA chemische Informationen
- 1 · Heptane, 1-bromo- (629-04-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (11.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 62 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Heptane, 1-bromo-
Status: No longer Valid Update: 13-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24257
Heptane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 2,440 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS] See 2-Bromopentane.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (11.3%)；Eye Irrit. 2A (11.3%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (mouse) = 12,000 mg/m3/2hr
Regulatorische Informationen
Regulatory Information
Chemical: Heptane, 1-bromo-
Status: No longer Valid Update: 13-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24257
Heptane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29033036
- RTECS-Nr.
- MI8100000
- risk_code
- 36/37-36/37/38-20
- hazard_code
- Xi,F
- safety_code
- 23-24/25-37/39-26
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationHeptane, 1-bromo-: ACTIVE
Anwendungen
Verwenden1-bromoheptane is an important precursor material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.
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