Trans-4-bromocinnamaldehyde

HCID 6285035

Notes Reactions

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Basic information

CAS: 49678-04-8
Standard SMILES: O=C/C=C/c1ccc(Br)cc1
InChIKey: XYRAWLRFGKLUMW-OWOJBTEDSA-N
Molecular formula: C9H7BrO
Average molar mass: 211.05 g/mol
Monoisotopic mass: 209.96803

Names & identifiers

Preferred name: Trans-4-bromocinnamaldehyde
IUPAC: (E)-3-(4-bromophenyl)prop-2-enal
English name: 4-Bromocinnamaldehyde
Molecular formula: C9H7BrO
Molecular weight: 211.06

Names & synonyms

49678-04-8trans-4-BromocinnamaldehydeRefChem:898843637-126-64-BROMOCINNAMALDEHYDE(E)-3-(4-Bromophenyl)acrylaldehyde3893-18-33-(4-bromophenyl)acrylaldehyde(E)-3-(4-bromophenyl)prop-2-enal(2E)-3-(4-bromophenyl)prop-2-enalMFCD03032509(E)-3-(4-Bromophenyl)-2-propenal

Show more names

(E)-4-Bromocinnamaldehyderans-4-Bromocinnamaldehyde4-Bromo-trans-cinnamaldehyde(E)-3-(4-Bromophenyl)propenalE-3-(4-Bromophenyl)-2-propenaltrans-4-Bromocinnamaldehyde >

(E);-3-(4-Bromophenyl);acrylaldehydeSCHEMBL240614trans-4-Bromocinnamaldehyde, 97%STK035164AKOS005128498AS-40767B4337Z1269187977

Database identifiers

CAS: 49678-04-8
PubChem CID: 6285035
EC Number: 637-126-6
Nikkaji: J2.005.322D、J432.424B

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 146

Physicochemical properties

Melting point: 70 · 70-74°C
Boiling point: 310.5 · 310.5±17.0 °C(Predicted)
Density: 1.466 · 1.466±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform, Dichloromethane, Ethyl Acetate, Hexane
form: Solid
color: Light Yellow
λmax: 298 nm · 298nm(CHCl3)(lit.)
InChI: 1S/C9H7BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+
InChIKey: XYRAWLRFGKLUMW-OWOJBTEDSA-N
SMILES: Brc1ccc(\C=C\C=O)cc1
CAS DataBase Reference: 49678 · 49678-04-8
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315
Precautionary statements: 305 · P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 2913 · 2913.00.4000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2913.00.4000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H315
Precautionary statements: P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313