CAS 5445-19-2 Hexanoic acid, 2-bromo-, methyl ester (HCID 95578)

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Basic information

CAS: 5445-19-2
Standard SMILES: CCCCC(Br)C(=O)OC
InChIKey: YGLPDRIMFIXNBI-UHFFFAOYSA-N
Molecular formula: C7H13BrO2
Average molar mass: 209.08 g/mol
Monoisotopic mass: 208.00989176

Names & identifiers

Preferred name: Hexanoic acid, 2-bromo-, methyl ester
IUPAC: methyl 2-bromohexanoate
English name: Methyl 2-bromohexanoate
Molecular formula: C7H13BrO2
Molecular weight: 209.08

Names & synonyms

Methyl 2-bromohexanoate5445-19-2Hexanoic acid, 2-bromo-, methyl esterEINECS 226-643-9DTXSID9052715NSC 21976RefChem:146172DTXCID4031308226-643-92-BROMOHEXANOIC ACID METHYL ESTER4554-19-2Methyl 2-bromocaproate

Show more names

Amiodarone Impurity 312-Bromohexanoate methylMethyl2-Bromohexanoate>Methyl 2-bromohexanoate 99%METHYL ALPHA-BROMO HEXANOATEMethyl 2-bromohexanoate >=99.0% (GC)2-BROMOHEXANOIC ACID METHYL ESTER 99%

METHYL2-BROMOHEXANOATE70288-61-8MFCD000450382-BromohexanoicacidmethylesterBR1274methyl bromohexanoateMETHYL-2-BROMOCAPROATESCHEMBL873757

Database identifiers

CAS: 5445-19-2
PubChem CID: 95578
DTXSID: DTXSID9052715
EC Number: 226-643-9
Nikkaji: J106.087B

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 104

Physicochemical properties

Boiling point: 94 °C/15mmHg · 94°C/15mmHg(lit.)
Density: 1.289 g/mL · 1.289 g/mL at 20 °C (lit.)
vapor pressure: 32 Pa · 32Pa at 25℃
refractive index: 20 · n20/D 1.455
Flash point: 69 °C · 69 °C
storage temp.: 2 · Storage temp. 2-8°C
form: clear liquid
color: Colorless to Almost colorless
BRN: 1722052 · 1722052
InChI: 1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
InChIKey: YGLPDRIMFIXNBI-UHFFFAOYSA-N
SMILES: CCCCC(Br)C(=O)OC
LogP: 2.61 at · 2.61 at 25℃
CAS DataBase Reference: 5445 · 5445-19-2(CAS DataBase Reference)
EPA Substance Registry System: 2 · Hexanoic acid, 2-bromo-, methyl ester (5445-19-2)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (86.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P332+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 61 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17073

Hazard Classes and CategoriesSkin Corr. 1B (86.9%)

Safety data

F: 19
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 1993
hs_code: 29159000
risk_code: 36/37/38-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-36/37/39
Storage Class: 10 - Combustible liquids
Hazard statements: H227
REACH Registrations

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHexanoic acid, 2-bromo-, methyl ester: INACTIVE

Applications

UsesMethyl 2-bromohexanoate was used in the synthesis of 2-butyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one.

General DescriptionMethyl 2-bromohexanoate undergoes addition reaction with methyl-10-undecenoate to yield lactone and dimethyl-2-butyltridecandioate.