CAS 38985-79-4 2-Acetamido-5-bromobenzoic Acid (HCID 520935)

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Basic information

CAS: 38985-79-4
Standard SMILES: CC(=O)Nc1ccc(Br)cc1C(=O)O
InChIKey: QVABAFHRLMDDLM-UHFFFAOYSA-N
Molecular formula: C9H8BrNO3
Average molar mass: 258.07 g/mol
Monoisotopic mass: 256.96876

Names & identifiers

Preferred name: 2-Acetamido-5-bromobenzoic Acid
IUPAC: 2-acetamido-5-bromobenzoic acid
English name: 2-Acetamido-5-bromobenzoic acid
Molecular formula: C9H8BrNO3
Molecular weight: 258.07

Names & synonyms

2-Acetamido-5-bromobenzoic acid2-(acetylamino)-5-bromobenzoic acidRefChem:462753622-246-338985-79-45-bromo-2-acetamidobenzoic acidMFCD000409042-Acetamino-5-bromobenzoic acidN-Acetyl-5-bromoanthranilic acidN-Acetyl-5-bromo-anthranilic acid2-ACETAMIDO-5-BROMOBENZOICACID2-Acetylamino-5-bromobenzoic acid

Show more names

SKL6312-acetamido-5-bromobenzoate2-Acetamido-5-bromobenzoic acid,97%2-ACETAMIDO-5-BROMOBENZOIC ACID 97%

SCHEMBL1113132-acetamido-5-bromo benzoic acid2-acetamido-5-bromo-benzoic acidNBA98579AKOS0026658112-Acetamido-5-bromobenzoic acid, 97%AS-60439Benzoic acid, 2-(acetylamino)-5-bromo-

Database identifiers

CAS: 38985-79-4
PubChem CID: 520935
EC Number: 622-246-3
Nikkaji: J2.761.631C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 214 · 214-219 °C(lit.)
Boiling point: 457.8 · 457.8±40.0 °C(Predicted)
Density: 1.73 · 1.7300 (rough estimate)
refractive index: 1.62 · 1.6200 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 3.1 · 3.10±0.10(Predicted)
form: Crystals or Crystalline Powder
color: Pale brown
BRN: 882463 · 882463
CAS DataBase Reference: 38985 · 38985-79-4
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 22 · 22

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.