2-Bromododecanoic acid

HCID 66980CAS 111-56-8

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Basic information

Standard SMILES: CCCCCCCCCCC(Br)C(=O)O
InChIKey: HXKXBCBZXXQPPD-UHFFFAOYSA-N
Molecular formula: C12H23BrO2
Average molar mass: 279.21 g/mol
Monoisotopic mass: 278.08814208

Names & identifiers

Preferred name: 2-Bromododecanoic acid
IUPAC: 2-bromododecanoic acid
English name: 2-Bromododecanoic acid
Molecular formula: C12H23BrO2
Molecular weight: 279.21

Names & synonyms

2-Bromododecanoic acid111-56-8Dodecanoic acid, 2-bromo-2-BromododecanoateDTXSID60870463RefChem:467243DTXCID80818185203-882-72-Bromolauric acid2-Bromododecanoicacid2-bromo-dodecanoic acid.alpha.-Bromolauric acid

Show more names

2-bromo-dodecanoicaci2-Bromolauric acid,98%2-Bromododecanoic acid >=98.0%2-Bromolauric acid2-Bromododecanoic acid

MFCD00021693201417-52-9alpha-Bromolauricalpha-Bromolauric acidbromododecanoic acidEINECS 203-882-7.alpha.-BromolauricNSC 79886

Database identifiers

CAS: 111-56-8
PubChem CID: 66980
DTXSID: DTXSID60870463
EC Number: 203-882-7
Nikkaji: J193.595J

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 10
Heavy atoms: 15
Formal charge: 0
Complexity: 160

Experimental & physicochemical properties

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

Physicochemical properties

Melting point: 30 · 30-32 °C
Boiling point: 157 · 157-159 °C (2 mmHg)
Density: 1.2688 · 1.2688 (rough estimate)
refractive index: 1.482 · 1.4820 (estimate)
storage temp.: 2 · 2-8°C
solubility: 1 g/10 · methanol: soluble1g/10 mL, clear, colorless
pka: 2.97 · 2.97±0.21(Predicted)
form: solid
BRN: 1774990 · 1774990
InChI: 1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKey: HXKXBCBZXXQPPD-UHFFFAOYSA-N
SMILES: CCCCCCCCCCC(Br)C(O)=O
EPA Substance Registry System: 2 · Dodecanoic acid, 2-bromo- (111-56-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P321-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Dodecanoic acid, 2-bromo-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P302+P352-P321-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationDodecanoic acid, 2-bromo-: INACTIVE

Applications

Uses2-Bromododecanoic acid was used in the synthesis of carboxylic amphoteric surfactants containing ether tertiary amino and carboxylic groups. It was also used in the synthesis of C12-lipoamino acid.