8-Bromo-1-naphthoic acid
Basic information
- CAS
1729-99-3- Standard SMILES
O=C(O)c1cccc2cccc(Br)c12- InChIKey
DMEZDDHJCUHENA-UHFFFAOYSA-N- Molecular formula
- C11H7BrO2
- Average molar mass
- 251.08 g/mol
- Monoisotopic mass
- 249.96294
Names & identifiers
- Preferred name
- 8-Bromo-1-naphthoic acid
- IUPAC
- 8-bromonaphthalene-1-carboxylic acid
- English name
- 8-Bromo-1-naphthoic acid
- Molecular formula
- C11H7BrO2
- Molecular weight
- 251.08
Names & synonyms
8-Bromo-1-naphthoic acid1729-99-38-bromo-1-naphthalenecarboxylic acidEINECS 217-045-9DTXSID60169425RefChem:547683DTXCID2091916217-045-98-bromonaphthalene-1-carboxylic acidMFCD000293571-Naphthalenecarboxylic acid, 8-bromo-Bromo-1-naphthoic acid
Show more names
Azvudine Impurity 128-Bromo-1-naphthoicacid98%8-BROMO-1-NAPHTHOIC ACID: TECH.8-Bromo-naphthalen-1-carboxylic acid1-Naphthalenecarboxylicacid, 8-bromo-8-Bromonaphthalene-1-carboxylic acid, 8-Bromo-1-carboxynaphthalene
Maybridge1_0021388-Bromo-1-naphthoic-acid1-Naphthoic acid, 8-bromo-SCHEMBL955263B4496MFF3HSCHEMBL29680388HMS547J04BAA72999
Database identifiers
- CAS
1729-99-3- PubChem CID
- 72873
- DTXSID
DTXSID60169425- UNII
- B4496MFF3H
- EC Number
- 217-045-9
- Nikkaji
- J203.128K
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 229
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 162 · 162-164
- Boiling point
- 421.2 · 421.2±18.0 °C(Predicted)
- Density
- 1.648 · 1.648±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.02 · 2.02±0.10(Predicted)
- Appearance
- Off-white to yellow Solid
- InChI
- InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)
- InChIKey
- DMEZDDHJCUHENA-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=C2C(C=CC=C2Br)=CC=C1
- CAS DataBase Reference
- 1729 · 1729-99-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
5 records
Compound notes
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