1-(3-Bromophenyl)cyclopropane-1-carboxylic acid

HCID 16769729

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Basic information

CAS: 124276-95-5
Standard SMILES: O=C(O)C1(c2cccc(Br)c2)CC1
InChIKey: MYDCJGVBYNDHIC-UHFFFAOYSA-N
Molecular formula: C10H9BrO2
Average molar mass: 241.08 g/mol
Monoisotopic mass: 239.97859163

Names & identifiers

Preferred name: 1-(3-Bromophenyl)cyclopropane-1-carboxylic acid
IUPAC: 1-(3-bromophenyl)cyclopropane-1-carboxylic acid
English name: 1-(3-Bromophenyl)cyclopropanecarboxylic acid
Molecular formula: C10H9BrO2
Molecular weight: 241.08

Names & synonyms

124276-95-51-(3-bromophenyl)cyclopropane-1-carboxylic acidDTXSID10588127RefChem:224226DTXCID80538891695-620-71-(3-Bromophenyl)cyclopropanecarboxylic acidCyclopropanecarboxylic acid, 1-(3-bromophenyl)-MFCD073744411-(3-Bromophenyl)-1-carboxycyclopropane1-(1-Carboxycycloprop-1-yl)-3-bromobenzene1-(3-Bromophenyl)cyclopropanecarboxylicacid

Show more names

AKOS BBV-0052611-(3-BROMOPHENYL)CYCLOPROPANEC1-(3-Bromophenyl)-1-carboxycyclopropane, 1-(1-Carboxycycloprop-1-yl)-3-bromobenzene

SCHEMBL671822orb3022962TPL0028MYDCJGVBYNDHIC-UHFFFAOYSA-NZEA27695SBB053453AKOS000126156AB39470

Database identifiers

CAS: 124276-95-5
PubChem CID: 16769729
DTXSID: DTXSID10588127
EC Number: 695-620-7

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 223

Physicochemical properties

Boiling point: 367.6 · 367.6±35.0 °C(Predicted)
Density: 1.67 · 1.67
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.23 · 4.23±0.20(Predicted)
Appearance: Off-white to yellow Solid
InChI: 1S/C10H9BrO2/c11-8-3-1-2-7(6-8)10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
InChIKey: MYDCJGVBYNDHIC-UHFFFAOYSA-N
SMILES: Brc1cc(ccc1)C2(CC2)C(=O)O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H332-H312
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312
WGK Germany: 3 · WGK 3
HS Code: 2916200090 · 2916200090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2916200090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H332-H312
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312