Basic information
- Standard SMILES
NCc1ccc(Br)cc1- InChIKey
XRNVSPDQTPVECU-UHFFFAOYSA-N- Molecular formula
- C7H8BrN
- Average molar mass
- 186.05 g/mol
- Monoisotopic mass
- 184.98401136
Names & identifiers
- Preferred name
- 4-Bromobenzylamine
- IUPAC
- (4-bromophenyl)methanamine
- English name
- 4-Bromobenzylamine
- Molecular formula
- C7H8BrN
- Molecular weight
- 186.05
Names & synonyms
4-Bromobenzylamine3959-07-74-BromobenzenemethanamineDTXSID70192704EINECS 223-559-4RefChem:520478DTXCID70115195223-559-4(4-Bromophenyl)methanaminep-BromobenzylamineBenzenemethanamine, 4-bromo-4-Bromo-benzylamine
Show more names
OfBRETYLIUMThebretyliuMAURORA KA-7547RARECHEM AL BW 00254-Bromobenzylamine,99%4-BROMOBENZYLAMINE 99%4-Bromobenzylamine ,98%
1-(4-Bromophenyl)methanamineMFCD00047931p-BromobenzenemethanamineEN300-34927PZH4-bromobenzyl aminebenzylamine, 4-bromo-ZZB9N2KNT7
Database identifiers
- CAS
3959-07-7- PubChem CID
- 77571
- DTXSID
DTXSID70192704- ChEMBL
CHEMBL138621- UNII
- ZZB9N2KNT7
- EC Number
- 223-559-4
- Nikkaji
- J191K
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 77
Physicochemical properties
- Melting point
- 25 °C · 25 °C(lit.)
- Boiling point
- 110 · 110-112 °C30 mm Hg(lit.)
- Density
- 1.473 g/mL · 1.473 g/mL at 25 °C(lit.)
- refractive index
- 1.5855 · 1.5855-1.5875
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- Liquid
- pka
- 8.85 · 8.85±0.10(Predicted)
- color
- Clear colorless
- InChI
- InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
- InChIKey
- XRNVSPDQTPVECU-UHFFFAOYSA-N
- SMILES
- C1(CN)=CC=C(Br)C=C1
- CAS DataBase Reference
- 3959 · 3959-07-7(CAS DataBase Reference)
- NIST Chemistry Reference
- p-Bromobenzylamine(3959-07-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34-21/22
- Safety Statements
- 26 · 26-28-36/37/39-45
- RIDADR
- 3259 · UN 3259 8/PG 2
- WGK Germany
- 3 · 3
- HazardClass
- 8 · 8
- PackingGroup
- Ⅱ
- HS Code
- 29214990 · 29214990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin 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
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3259 8/PG 2
- hs_code
- 29214990
- risk_code
- 34-21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- Ⅱ
- Hazard statements
- 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
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses4-Bromobenzylamine (p-Bromobenzylamine) may be used to synthesize 7-[(p-bromobenzyl)ureido]-7,8-dihydro-α-bisabolene.It may be used to synthesize the following 4-biphenylmethylamine derivatives:(4′-fluoro-4-biphenyl)methylamine(4′-methoxy-4-biphenyl)methylamine(2′-methoxy-4-biphenyl)methylamine(3′-cyano-4-biphenyl)methylamine
General Description4-Bromobenzylamine (BBA), also known as p-bromobenzylamine, is an aryl bromide. The selective formation of nitrile or imine from BBA in the presence of red copper has been reported. The formal [4+4] reaction of BBA to form 2,6,9-triazabicyclo[3.3.1]nonane derivatives has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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