9-Bromononanoic Acid

HCID 548221

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 41059-02-3
Standard SMILES: O=C(O)CCCCCCCCBr
InChIKey: XEGRKZRPTBNSMN-UHFFFAOYSA-N
Molecular formula: C9H17BrO2
Average molar mass: 237.13 g/mol
Monoisotopic mass: 236.04119188

Names & identifiers

Preferred name: 9-Bromononanoic Acid
IUPAC: 9-bromononanoic acid
English name: 9-Bromononanoic acid
Molecular formula: C9H17BrO2
Molecular weight: 237.13

Names & synonyms

9-Bromononanoic acid41059-02-3DTXSID30338303RefChem:1074951DTXCID10289389676-389-19-bromo-nonanoic acid9-bromo-n-nonanoic acidMFCD00046564Nonanoic acid, 9-bromo-9-?bromo-nonanoic Acid9-Bromononanoicacid

Show more names

9-Bromononoic Acid9-Bromononanoic Acid >9-Bromononanoic acid 98%9-Bromononanoic acid, tech9 - bromine pelargonic acid

9-BROMO NONANOIC ACIDSCHEMBL931159LMFA01090026STK695269AKOS005606248CS-W007587DS-2706FB57764

Database identifiers

CAS: 41059-02-3
PubChem CID: 548221
DTXSID: DTXSID30338303
EC Number: 676-389-1、929-154-5
Nikkaji: J2.234.158H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 12
Formal charge: 0
Complexity: 115

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

Physicochemical properties

Melting point: 39 °C · 39°C
Boiling point: 165 °C/3mm · 165°C/3mm
Density: 1.282 · 1.282±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Soluble), DMSO (Slightly)
form: Solid
pka: 4.78 · 4.78±0.10(Predicted)
color: White to Off-White
InChI: InChI=1S/C9H17BrO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)
InChIKey: XEGRKZRPTBNSMN-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCBr
CAS DataBase Reference: 41059 · 41059-02-3(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 290 · H290-H314
Precautionary statements: 234 · P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501
Hazard Codes: Xi
Risk Statements: 34 · 34
Safety Statements: 36 · 36/37/39
RIDADR: 3261 · 3261
HazardClass: IRRITANT
PackingGroup: III
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (33.3%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesMet. Corr. 1 (33.3%)

Safety data

ridadr: 3261
hs_code: 2916399090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 36/37/39
hazard_class: IRRITANT
packing_group: III
Hazard statements: H290-H314
Precautionary statements: P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501

Chemistry & industry

Applications · 1 item

Uses9-Bromononanoic Acid is an intermediate in synthesizing Rumenic Acid (R701590), a trans fatty acid that may potentially reduce the risk of cancer and cardiovascular diseases. It may also prevent disease processes that lead to chronic inflammation, atherosclerosis, and diabetes.