CAS 616-05-7 2-Bromohexanoic acid (HCID 12013)

Names & identifiers

Preferred name: 2-Bromohexanoic acid
IUPAC: 2-bromohexanoic acid
English name: DL-2-Bromohexanoic acid
Molecular formula: C6H11BrO2
Molecular weight: 195.05

Names & synonyms

2-BROMOHEXANOIC ACID616-05-72-Bromocaproic acidHexanoic acid, 2-bromo-alpha-Bromohexanoic acidalpha-Bromo-n-caproic acidalpha-Bromocaproic acid.alpha.-Bromo-n-caproic acid99GKX2FXIB.alpha.-Bromohexanoic acidEINECS 210-461-1NSC 73987

Show more names

BROMOHEXANOIC ACID2-bromocaproic2-BROMOHEXANOATE2-bromo-hexanoicaciDL-2-Bromohexanoic aDL-2-BromohexanoicaciDL-a-Bromocaproic acida-Bromo-n-caproic Acid2-Bromo-n-caproic acid

AI3-11171hexanoic acid, 2-bromoNSC-73987DTXSID50883244DL-.ALPHA.-BROMOCAPROIC ACID.ALPHA.-BROMO-N-CAPROIC ACID [MI]RefChem:467265DL-ALPHA-BROMOCAPROIC ACID

Database identifiers

CAS: 616-05-7
PubChem CID: 12013
DTXSID: DTXSID50883244
UNII: 99GKX2FXIB
EC Number: 210-461-1
Nikkaji: J54.006D

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 93.1

Physicochemical properties

Melting point: 4 °C · 4 °C
Boiling point: 136 · 136-138 °C/18 mmHg (lit.)
Density: 1.37 g/mL · 1.37 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.472(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: alcohol: soluble(lit.)
form: Liquid
pka: 2.97 · 2.97±0.21(Predicted)
color: Clear light brown to brown
optical activity: 0.267 ° · 0.267°(C=0.01g/ml CHCL3)
Water Solubility: soluble
Merck: 14 · 14,1415
BRN: 1721762 · 1721762
InChI: 1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKey: HZTPKMIMXLTOSK-UHFFFAOYSA-N
SMILES: CCCCC(Br)C(O)=O
CAS DataBase Reference: 616 · 616-05-7(CAS DataBase Reference)
FDA UNII: 99 GKX2FXIB · 99GKX2FXIB
NIST Chemistry Reference: 2 · Hexanoic acid, 2-bromo-(616-05-7)
EPA Substance Registry System: 2 · 2-Bromohexanoic acid (616-05-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H314
Precautionary statements: 261 · P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 20 · 20/21/22-34-22
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29159000 · 29159000
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H312+H332 (32.6%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (93%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159000
risk_code: 20/21/22-34-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H302+H312+H332-H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Precautionary statements: P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHexanoic acid, 2-bromo-: ACTIVE

Applications

Uses2-Bromohexanoic acid was used as an internal standard in the determination of trans,trans-muconic acid (t,t-MA) in urine by GC-MS method.

General DescriptionThe reaction of 2-bromohexanoic acid (2-bromocaproic acid) with 6-(5,6-dipentyl-1,2,4-triazin-3-yl)-2,2′-bipyridine and Cm(III) was studied.