CAS 21739-93-5 2-Bromo-5-chlorobenzoic acid (HCID 89027)

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Basic information

CAS: 21739-93-5
Standard SMILES: O=C(O)c1cc(Cl)ccc1Br
InChIKey: RBCPJQQJBAQSOU-UHFFFAOYSA-N
Molecular formula: C7H4BrClO2
Average molar mass: 235.46 g/mol
Monoisotopic mass: 233.90831915

Names & identifiers

Preferred name: 2-Bromo-5-chlorobenzoic acid
IUPAC: 2-bromo-5-chlorobenzoic acid
English name: 2-Bromo-5-chlorobenzoic acid
Molecular formula: C7H4BrClO2
Molecular weight: 235.46

Names & synonyms

2-Bromo-5-chlorobenzoic acid21739-93-5Benzoic acid, 2-bromo-5-chloro-6-Bromo-3-chlorobenzoic acidDTXSID00176133EINECS 244-559-0NSC 128879RefChem:85757DTXCID1098624244-559-0RBCPJQQJBAQSOU-UHFFFAOYSA-N5-chloro-2-bromobenzoic acid

Show more names

2-Bromo-5-chlorobenz2-Brom-5-chlorbenzoesure3-Chloro-6-bromobenzoic acid2-Bramo-5-chlorobenzoic acid2-Bromo-5-chlorobenzoic Acid >2-Bromo-5-chlorobenzoic acid 96%2-Bromine-5-Chloride Benzoic Acids

2-Bromo-5-chloro-benzoic acidMFCD00013982NSC128879NSC-128879UNII-78CLH7Z88FSCHEMBL50007278CLH7Z88FSTR03485

Database identifiers

CAS: 21739-93-5
PubChem CID: 89027
DTXSID: DTXSID00176133
UNII: 78CLH7Z88F
EC Number: 244-559-0
Nikkaji: J225.427A

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 153 · 153-157 °C
Boiling point: 318.8 · 318.8±27.0 °C(Predicted)
Density: 1.809 · 1.809±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Insoluble in water
form: powder to crystal
pka: 2.48 · 2.48±0.10(Predicted)
color: White to Light yellow
BRN: 2442261 · 2442261
InChI: InChI=1S/C7H4BrClO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: RBCPJQQJBAQSOU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=CC=C1Br
CAS DataBase Reference: 21739 · 21739-93-5(CAS DataBase Reference)
FDA UNII: 78 CLH7Z88F · 78CLH7Z88F
NIST Chemistry Reference: 2 · 2-Bromo-5-chlorobenzoic acid(21739-93-5)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (93.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (93.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22-50/53
Signal word: Danger
Symbol(GHS): GHS06,GHS09
hazard_code: Xn,N,Xi
hazard_note: Irritant
safety_code: 60-61
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H301-H400
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1
Precautionary statements