CAS 1200-07-3 (2E)-3-(4-bromophenyl)prop-2-enoic acid (HCID 737158)

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Basic information

CAS: 1200-07-3
Standard SMILES: O=C(O)/C=C/c1ccc(Br)cc1
InChIKey: CPDDDTNAMBSPRN-ZZXKWVIFSA-N
Molecular formula: C9H7BrO2
Average molar mass: 227.05 g/mol

Overview

See also: p-Bromocinnamic acid (annotation moved to).

Names & identifiers

Preferred name: (2E)-3-(4-bromophenyl)prop-2-enoic acid
IUPAC: (E)-3-(4-bromophenyl)prop-2-enoic acid
English name: 4-Bromocinnamic acid
Molecular formula: C9H7BrO2
Molecular weight: 227.05

Names & synonyms

17916-60-8(2E)-3-(4-bromophenyl)prop-2-enoic acidRefChem:396489888-123-34-Bromocinnamic acid1200-07-3(E)-3-(4-bromophenyl)acrylic acid3-(4-bromophenyl)acrylic acidtrans-4-Bromocinnamic acidMFCD000043942-Propenoic acid, 3-(4-bromophenyl)-, (2E)-(E)-3-(4-bromophenyl)prop-2-enoic acid

Show more names

P-BROMOCINNAMIC ACID4-Bromobenzeneacrylic acidRARECHEM BK HD C006BROMOCINNAMIC ACID,4-4- bromine cinnamic acid

C9H7BrO23-(4-BROMOPHENYL)-2-PROPENOIC ACID4-Bromocinnamic acid, predominantly transp-Bromzimtsaure(E)-4-bromocinnamic acid(2E)-3-(4-BROMOPHENYL)ACRYLIC ACIDSTK301576NSC 218449

Database identifiers

CAS: 1200-07-3、17916-60-8
PubChem CID: 737158
ChEMBL: CHEMBL98045
EC Number: 888-123-3

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 260 · 260-265 °C
Boiling point: 344.9 · 344.9±17.0 °C(Predicted)
Density: 1.607 · 1.607±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO
pka: 4.35 · 4.35±0.10(Predicted)
form: Solid
color: Whie
Water Solubility: Soluble in alcohol, ethyl acetate, DMSO. Insoluble in water.
BRN: 3538823 · 3538823
InChI: InChI=1S/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
InChIKey: CPDDDTNAMBSPRN-UHFFFAOYSA-N
SMILES: C(O)(=O)C=CC1=CC=C(Br)C=C1
CAS DataBase Reference: 1200 · 1200-07-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
rtecs: UD3110000
hs_code: 29163990
Toxicity: mouse,LD,intraperitoneal,> 250mg/kg (250mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: REGIDITYBEHAVIORAL: ATAXIA,Indian Journal of Pharmaceutical Sciences. Vol. 49, Pg. 77, 1987.
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37/39-26-22
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications

Uses4-Bromocinnamic acid has been used in the preparation of: (E)-β-bromo-4-bromostyrene, 2-amino-7-(piperidin-4-yl)isoquinoline, brominated dansyl derivative (4-bromophenyl)-4-(5-(dimethylamino)naphthalene-1-sulfonamido)butanoic acid.