5-Bromopentanenitrile (HCID 79435)

Names & identifiers

Preferred name: 5-Bromopentanenitrile
IUPAC: 5-bromopentanenitrile
English name: 5-BROMOVALERONITRILE
Molecular formula: C5H8BrN
Molecular weight: 162.03

Names & synonyms

5-Bromovaleronitrile5-Bromopentanenitrile5414-21-1Pentanenitrile, 5-bromo-EINECS 226-505-8DTXSID60202487NSC 8032RefChem:534083DTXCID60124978226-505-8InChI=1/C5H8BrN/c6-4-2-1-3-5-7/h1-4HC5H8BrN

Show more names

BROMOVALERONITRILEeronitriL5-BroMovaleronitile4-Cyanobutyl bromide1-Cyano-4-bromobutaneBromovaleronitrile,95%

4-Bromobutyl CyanideMFCD000019765-?BromovaleronitrileB1453NSC80325bromovaleronitrile5-bromopentanonitrile5-bromo-valeronitrile

Database identifiers

CAS: 5414-21-1
PubChem CID: 79435
DTXSID: DTXSID60202487
EC Number: 226-505-8
Nikkaji: J111.257K

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 71.4

Physicochemical properties

Boiling point: 110 · 110-111 °C (12 mmHg)
Density: 1.388 g/mL · 1.388 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.478(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Inert atmosphere,2-8°C
form: clear liquid
color: Colorless to Light orange to Yellow
Water Solubility: Slightly soluble in water (4.1 g/L at 25°C).
BRN: 1742080 · 1742080
InChI: InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2
InChIKey: NWWWGAKVHCSAEU-UHFFFAOYSA-N
SMILES: C(#N)CCCCBr
CAS DataBase Reference: 5414 · 5414-21-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3276 · UN 3276 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (93.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information5-Bromovaleronitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (93.5%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3276 6.1/PG 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses5-Bromovaleronitrile is used to produce 5-Bromo-pentanoic acid.

Uses5-Bromovaleronitrile can be used as a reactant to prepare: A key intermediate benzyl(methyl)amino)pentanenitrile, which is used in the synthesis of N-methylcadaverine.1-cyanobutyl-3-alkylbenzimidazolium bromide salt by reacting with various N-alkylbenzimidazoles.Tridecanenitrile by Ni-catalyzed cross-coupling reaction with dioctylzinc in the presence of tetraene and MgBr2.

Upstream & downstream products

Downstream products

5-(Diethylamino)pentylamine Ethyl 5-bromovalerate 5-(Dimethylamino)pentylamine BERTEROIN CIS-9,10-METHYLENEOCTADECANOIC ACID Pentanenitrile, 5-aMino-Cyclobutanecarbonitrile Norleucine, 6-cyano-N-[(1,1-dimethylethoxy)carbonyl]-2-(3,4,5,6-tetrahydropyridin-2-yl)pyridine 5-(dimethylamino)-pentanenitrile N'-(4-CYANOBUTYL)-N-(4-METHOXYBENZYL)-N'-METHYL-N-2-PYRIDINYL-1,2-ETHANEDIAMINE

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]

Related reactions

81 records

New reaction record

HRID 34968As reactantuspto-grants-1988_08

HRID 34971As reactantuspto-grants-1988_08

HRID 34976As reactantuspto-grants-1988_08

HRID 36367As reactantuspto-grants-1995_05

HRID 36369As reactantuspto-grants-1995_05

HRID 143081As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 190302As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 190350As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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Basic information