Methyl 5-amino-2-bromobenzoate

HCID 245495

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Basic information

CAS: 6942-37-6
Standard SMILES: COC(=O)c1cc(N)ccc1Br
InChIKey: OFDWPQOLEQDJIX-UHFFFAOYSA-N
Molecular formula: C8H8BrNO2
Average molar mass: 230.06 g/mol
Monoisotopic mass: 228.9738406

Names & identifiers

Preferred name: Methyl 5-amino-2-bromobenzoate
IUPAC: methyl 5-amino-2-bromobenzoate
English name: 5-Amino-2-bromo-benzoic acid methyl ester
Molecular formula: C8H8BrNO2
Molecular weight: 230.06

Names & synonyms

methyl 5-amino-2-bromobenzoateDTXSID30288758RefChem:816824DTXCID50239904814-920-26942-37-6MFCD00085568methyl 5-amino-2-bromo-benzoate5-AMINO-2-BROMO-BENZOIC ACID METHYL ESTERBenzoic acid, 5-amino-2-bromo-, methyl ester5-amino-2-bromobenzoic acid methyl esterNSC57463

Show more names

NSC 57463Methyl 5-amino-2-bromobenzoate 98%2-broMo-5-aMinobenzoic acid Methyl ester

methyl5-amino-2-bromobenzoateSCHEMBL847862methyl 2-bromo-5-amiSCHEMBL29608693methyl 2-bromo-5-amino-benzoatemethyl-3-amino-6-bromo-benzoateOFDWPQOLEQDJIX-UHFFFAOYSA-NNSC-57463

Database identifiers

CAS: 6942-37-6
PubChem CID: 245495
DTXSID: DTXSID30288758
EC Number: 814-920-2
Nikkaji: J2.710.375H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Boiling point: 313.2 · 313.2±22.0 °C(Predicted)
Density: 1.578 · 1.578±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 2.75 · 2.75±0.10(Predicted)
form: liquid
color: Clear, brown to very dark red
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 260 · P260-P280
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII
HazardClass: 6.1 · 6.1
PackingGroup: Ⅲ
HS Code: 2922498590 · 2922498590
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

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, P317, 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

ridadr: UN 2811 6.1 / PGIII
hs_code: 2922498590
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
hazard_class: 6.1
packing_group: Ⅲ
Hazard statements: H301-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260-P280