Basic information
- CAS
629-04-9- Standard SMILES
CCCCCCCBr- InChIKey
LSXKDWGTSHCFPP-UHFFFAOYSA-N- Molecular formula
- C7H15Br
- Average molar mass
- 179.1 g/mol
- Monoisotopic mass
- 178.03571
Names & identifiers
- Preferred name
- 1-Bromoheptane
- IUPAC
- 1-bromoheptane
- English name
- 1-Bromoheptane
- Molecular formula
- C7H15Br
- Molecular weight
- 179.1
Names & synonyms
1-BROMOHEPTANE629-04-9Heptyl bromiden-Heptyl bromideHeptane, 1-bromo-bromoheptane1-bromo-heptaneMFCD00000273BR10731-Bromo heptaneNSC 7315EINECS 211-068-8
Show more names
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
Database identifiers
- CAS
629-04-9- PubChem CID
- 12369
- DTXSID
DTXSID7022095- EC Number
- 211-068-8
- Nikkaji
- J523A
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 35
Experimental & physicochemical properties
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
Physicochemical properties
- Melting point
- 58 °C · −58 °C(lit.)
- Boiling point
- 180 °C · 180 °C(lit.)
- Density
- 1.14 g/mL · 1.14 g/mL at 25 °C(lit.)
- vapor density
- 6.18 · 6.18 (vs air)
- refractive index
- 20 · n20/D 1.4499(lit.)
- Flash point
- 141 °F · 141 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 0.0066 g/l · 0.0066g/l
- form
- Liquid
Safety & regulation
GHS classification
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.
Hazard information
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%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (mouse) = 12,000 mg/m3/2hr
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptane, 1-bromo-: ACTIVE
Applications
Uses1-bromoheptane is an important precursor material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.
Upstream & downstream products
Downstream products
Related reactions
189 records
Compound notes
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