3-(Chloromethyl)benzoic acid - CAS 31719-77-4
Catalog: |
BB021034 |
Product Name: |
3-(Chloromethyl)benzoic acid |
CAS: |
31719-77-4 |
Synonyms: |
3-(chloromethyl)benzoic acid |
IUPAC Name: | 3-(chloromethyl)benzoic acid |
Description: | 3-(Chloromethyl)benzoic acid (CAS# 31719-77-4) is a compound useful in organic synthesis. |
Molecular Weight: | 170.59 |
Molecular Formula: | C8H7ClO2 |
Canonical SMILES: | C1=CC(=CC(=C1)CCl)C(=O)O |
InChI: | InChI=1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11) |
InChI Key: | PBSUMBYSVFTMNG-UHFFFAOYSA-N |
Boiling Point: | 327.2 °C at 760 mmHg |
Melting Point: | 136-138 °C |
Purity: | 98 % |
Density: | 1.315 g/cm3 |
Appearance: | White to off-white solid, powder, crystals, and/or chunks |
MDL: | MFCD00191922 |
LogP: | 2.12360 |
GHS Hazard Statement: | H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501 |
Signal Word: | Danger |
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Complexity: | 147 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 170.0134572 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 170.0134572 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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